Relevant bibliographies by topics / Ligand Molecules

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Ligand Molecules'

Author: Grafiati
Published: 7 September 2023

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Journal articles on the topic "Ligand Molecules"

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Zhou, Mengbo, Li Song, Feng Niu, Kangying Shu, and Wenxiang Chai. "A square-pyramidal copper(II) complex with strong intramolecular hydrogen bonds: diaqua(N,N′-dimethylformamide-κO)bis[2-(diphenylphosphoryl)benzoato-κO]copper(II)." Acta Crystallographica Section C Crystal Structure Communications 69, no. 5 (April 9, 2013): 463–66. http://dx.doi.org/10.1107/s0108270113008317.

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In the title CuIIcomplex, [Cu(C19H14O3P)2(C3H7NO)(H2O)2], the molecule is bisected by a twofold axis relating the two 2-(diphenylphosphoryl)benzoate (ODPPB) ligands. The asymmetric unit consists of a CuIImetal centre on the symmetry axis, an ODPPB ligand, one water ligand and one dimethylformamide (DMF) ligand (disordered around the twofold axis). The CuIIion has fivefold coordination provided by two carboxylate O atoms from two ODPPB ligands, two O atoms from two coordinated water molecules and another O atom from a (disordered) DMF molecule, giving a CuO5square-pyramidal coordination geometry. The ODPPB ligand adopts a terminal monocoordinated mode with two free O atoms forming two strong intramolecular hydrogen bonds with the coordinated water molecules, which may play a key role in the stability of the molecular structure, as shown by the higher release temperature for the coordinated water molecules than for the coordinated DMF molecule. The optical absorption properties of powder samples of the title compound have also been studied.
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Nagamalla, Lavanya, J. V. Shanmukha Kumar, Mohammed Rafi Shaik, Chintakindi Sanjay, Ali M. Alsamhan, Mohsin Ahmed Kasim, and Abdulrahman Alwarthan. "Identification of Novel AXL Kinase Inhibitors Using Ligand-Based Pharmacophore Screening and Molecular Dynamics Simulations." Crystals 12, no. 8 (August 17, 2022): 1158. http://dx.doi.org/10.3390/cryst12081158.

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AXL kinase is a promising target in novel drug discovery for cancer. A ligand-based pharmacophore model was generated with the Pharmit web server. Its inbuilt PubChem molecule database was screened and led to 408 candidate molecules. Docking of the AXL kinase active sites with the identified list of candidate molecules was carried out with Autodock Vina docking software. This resulted in four compounds selected for further investigation. Molecular dynamics simulation of two ligands (PubChem-122421875 and PubChem-78160848) showed considerable binding with AXL kinase. From the MM-PBSA binding free energies investigation, the PubChem-122421875 (G = −179.3 kJ/mol) and PubChem-78160848 (G = −208.3 kJ/mol) ligands had favorable protein-ligand complex stability and binding free energy. Hence, PubChem-122421875 and PubChem-78160848 molecules identified in this work could be a potent starting point for developing novel AXL kinase inhibitor molecules.
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Kim, Yun Young, and Joseph M. Tanski. "Crystal structure of a rare trigonal bipyramidal titanium(IV) coordination complex: trichlorido(3,3′-di-tert-butyl-2′-hydroxy-5,5′,6,6′-tetramethyl-1,1′-biphenyl-2-olato-κO2)(tetrahydrofuran-κO)titanium(IV)." Acta Crystallographica Section E Crystallographic Communications 73, no. 1 (January 1, 2017): 88–91. http://dx.doi.org/10.1107/s2056989016020156.

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The title compound, [Ti(C24H33O2)Cl3(C4H8O)], is a rare example of a trigonal–bipyramidal titanium coordination complex with three chloride and two oxygen donor ligands. The asymmetric unit contains two independent molecules having essentially the same conformation. The molecules feature the titanium(IV) metal cation complexed with three chloride ligands, a tetrahydrofuran molecule, and one oxygen atom from the resolved ligand precursor (R)-(+)-5,5′,6,6′-tetramethyl-3,3′-di-t-butyl-1,1′-biphenyl-2,2′-diol, where the remaining phenolic hydrogen atom engages in intermolecular O—H...Cl hydrogen bonding. In one molecule, the THF ligand is disordered over two orientations with refined site occupancies of 0.50 (3).
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Lie, W. R., N. B. Myers, J. M. Connolly, J. Gorka, D. R. Lee, and T. H. Hansen. "The specific binding of peptide ligand to Ld class I major histocompatibility complex molecules determines their antigenic structure." Journal of Experimental Medicine 173, no. 2 (February 1, 1991): 449–59. http://dx.doi.org/10.1084/jem.173.2.449.

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To better understand the biological implications of the association of ligand with major histocompatibility complex class I molecules, we have studied the Ld molecule of the mouse. The culturing of various nonselected cell lines with three different known Ld peptide ligands resulted in a two- to fourfold specific increase in surface Ld expression as detected by 10 of 11 different monoclonal antibodies (mAbs) recognizing Ld epitopes. These findings suggest that Ld molecules are not saturated with endogenous peptide ligands and thus have accessible binding sites. Exploiting this feature of Ld we demonstrate that the physical association of Ld with ligand is exquisitely specific, indicating that they function in determinant selection. In addition, a non-peptide-bound antigenic variant of Ld was specifically detected with an exceptional mAb designated 64-3-7. In comparison with other Ld molecules, 64-3-7+ Ld molecules are not peptide ligand inducible, are more susceptible to proteolysis, lack beta 2 microglobulin association, and display a slower rate of oligosaccharide maturation. In spite of their deficiencies, the non-ligand-associated 64-3-7 Ld molecules were detected on the surface of all cell types tested; however, they appear not to be recognized by alloreactive cytotoxic T lymphocytes.
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Baisya, Siddhartha S., and Parag S. Roy. "(2-Amino-7-methyl-4-oxidopteridine-6-carboxylato-κ3O4,N5,O6)aqua(ethane-1,2-diamine-κ2N,N′)nickel(II) dihydrate." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (January 12, 2013): m99—m100. http://dx.doi.org/10.1107/s160053681300069x.

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The NiIIatom in the title complex, [Ni(C8H5N5O3)(C2H8N2)(H2O)]·2H2O, is six-coordinated in a distorted octahedral geometry by a tridentate 2-amino-7-methyl-4-oxidopteridine-6-carboxylate (pterin) ligand, a bidentate ancillary ethane-1,2-diamine (en) ligand and a water molecule. The pterin ligand forms two chelate rings. The en and pterin ligands are arranged nearly orthogonally [dihedral angle between the mean plane of the en molecule and the pterin ring = 77.1 (1)°]. N—H...O, O—H...N and O—H...O hydrogen bonds link the complex molecules and lattice water molecules into a three-dimensional network. π–π interactions are observed between the pyrazine and pyrimidine rings [centroid–centroid distance = 3.437 (2) Å].
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Gupta, Shivani. "Investigation of anti-microbial activity of imidazol [2, 1-B][1,3,4] thiadiazole by using molecular docking and ADMET studies." Indian Journal of Pharmacy and Pharmacology 9, no. 3 (August 15, 2022): 201–4. http://dx.doi.org/10.18231/j.ijpp.2022.036.

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This report consists of molecular docking based on series of imidazol [2,1-b], , thiadiazole-benzimidazole derivative. Molecular docking is software which gives information about molecular modeling in which molecule fits into target binding sites and predict structure of intermolecular complex. These molecules were investigated by protein ligand binding score, protein ligand interaction and ADME studies. All the target molecules were analyzed against which is a gram positive bacteria found on skin and upper respiratory tract. The protein molecule selected for the analysis was PDB code 4LAE protein ligand. Basically it is a oxidoreductase inhibitor and its structure is based on 7(benzimidazole-1-yl)-2, 4-diaminoquinazolines. Out of all twenty nine compounds five compounds (5B,5G,5H,5N and 5Q) were estimated as most potent molecules as antibacterial agent.
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Salio, Mariolina, Wael Awad, Natacha Veerapen, Claudia Gonzalez-Lopez, Corinna Kulicke, Dominic Waithe, Anne W. J. Martens, et al. "Ligand-dependent downregulation of MR1 cell surface expression." Proceedings of the National Academy of Sciences 117, no. 19 (April 27, 2020): 10465–75. http://dx.doi.org/10.1073/pnas.2003136117.

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The antigen-presenting molecule MR1 presents riboflavin-based metabolites to Mucosal-Associated Invariant T (MAIT) cells. While MR1 egress to the cell surface is ligand-dependent, the ability of small-molecule ligands to impact on MR1 cellular trafficking remains unknown. Arising from an in silico screen of the MR1 ligand-binding pocket, we identify one ligand, 3-([2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]formamido)propanoic acid, DB28, as well as an analog, methyl 3-([2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]formamido)propanoate, NV18.1, that down-regulate MR1 from the cell surface and retain MR1 molecules in the endoplasmic reticulum (ER) in an immature form. DB28 and NV18.1 compete with the known MR1 ligands, 5-OP-RU and acetyl-6-FP, for MR1 binding and inhibit MR1-dependent MAIT cell activation. Crystal structures of the MAIT T cell receptor (TCR) complexed with MR1-DB28 and MR1-NV18.1, show that these two ligands reside within the A′-pocket of MR1. Neither ligand forms a Schiff base with MR1 molecules; both are nevertheless sequestered by a network of hydrophobic and polar contacts. Accordingly, we define a class of compounds that inhibits MR1 cellular trafficking.
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Koehler, Melanie, Anny Fis, Hermann J. Gruber, and Peter Hinterdorfer. "AFM-Based Force Spectroscopy Guided by Recognition Imaging: A New Mode for Mapping and Studying Interaction Sites at Low Lateral Density." Methods and Protocols 2, no. 1 (January 8, 2019): 6. http://dx.doi.org/10.3390/mps2010006.

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Ligand binding to receptors is one of the most important regulatory elements in biology as it is the initiating step in signaling pathways and cascades. Thus, precisely localizing binding sites and measuring interaction forces between cognate receptor–ligand pairs leads to new insights into the molecular recognition involved in these processes. Here we present a detailed protocol about applying a technique, which combines atomic force microscopy (AFM)-based recognition imaging and force spectroscopy for studying the interaction between (membrane) receptors and ligands on the single molecule level. This method allows for the selection of a single receptor molecule reconstituted into a supported lipid membrane at low density, with the subsequent quantification of the receptor–ligand unbinding force. Based on AFM tapping mode, a cantilever tip carrying a ligand molecule is oscillated across a membrane. Topography and recognition images of reconstituted receptors are recorded simultaneously by analyzing the downward and upward parts of the oscillation, respectively. Functional receptor molecules are selected from the recognition image with nanometer resolution before the AFM is switched to the force spectroscopy mode, using positional feedback control. The combined mode allows for dynamic force probing on different pre-selected molecules. This strategy results in higher throughput when compared with force mapping. Applied to two different receptor–ligand pairs, we validated the presented new mode.
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Martín-Mora, David, Matilde Fernández, Félix Velando, Álvaro Ortega, José Gavira, Miguel Matilla, and Tino Krell. "Functional Annotation of Bacterial Signal Transduction Systems: Progress and Challenges." International Journal of Molecular Sciences 19, no. 12 (November 26, 2018): 3755. http://dx.doi.org/10.3390/ijms19123755.

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Bacteria possess a large number of signal transduction systems that sense and respond to different environmental cues. Most frequently these are transcriptional regulators, two-component systems and chemosensory pathways. A major bottleneck in the field of signal transduction is the lack of information on signal molecules that modulate the activity of the large majority of these systems. We review here the progress made in the functional annotation of sensor proteins using high-throughput ligand screening approaches of purified sensor proteins or individual ligand binding domains. In these assays, the alteration in protein thermal stability following ligand binding is monitored using Differential Scanning Fluorimetry. We illustrate on several examples how the identification of the sensor protein ligand has facilitated the elucidation of the molecular mechanism of the regulatory process. We will also discuss the use of virtual ligand screening approaches to identify sensor protein ligands. Both approaches have been successfully applied to functionally annotate a significant number of bacterial sensor proteins but can also be used to study proteins from other kingdoms. The major challenge consists in the study of sensor proteins that do not recognize signal molecules directly, but that are activated by signal molecule-loaded binding proteins.
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Nimthong-Roldán, Arunpatcha, Nichakan Promsuwhan, Walailak Puetpaiboon, and Yupa Wattanakanjana. "Crystal structure of chlorido[1-(4-nitrophenyl)thiourea-κS]bis(triphenylphosphane-κP)copper(I)." Acta Crystallographica Section E Crystallographic Communications 73, no. 1 (January 1, 2017): 41–44. http://dx.doi.org/10.1107/s2056989016019368.

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The mononuclear mixed-ligand title complex, [CuCl(C7H7N3O2S)(C18H15P)2], displays a distorted tetrahedral coordination sphere around the CuIatom, with two P atoms from two triphenylphosphane molecules, one terminal S atom from a 1-(4-nitrophenyl)thiourea molecule and a chloride ion as ligands. An intramolecular N—H...Cl hydrogen bond stabilizes the molecular conformation [graph-set motifR22(6)]. In the crystal, further N—H...Cl hydrogen bonds connect individual molecules into zigzag chains parallel to [001]. The chains are linked by weak C—H...O hydrogen-bonding interactions into a three-dimensional network.
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Dissertations / Theses on the topic "Ligand Molecules"

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Orro, Graña Adolfo. "Examination of the role of binding site water molecules in molecular recognition." Thesis, SciLifeLab Stockholm, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-200164.

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A set of algorithms were designed, implemented and evaluated in order to, first, identifyclusters of conserved waters in binding pockets, i.e. hydration sites. Then, their contributionto the free energy of binding in a ligand-protein association was quantified by calculatingtheir enthalpy and entropy. The information obtained by using these algorithms couldcontribute to the development of new drugs by generating new ligands that target specifichigh-energy, unfavorable waters. Evaluation tests show that our algorithms can indeedprovide relevant data about how hydration sites influence ligand-protein binding.
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Homeyer, Alexander von. "A superimposition method for small ligand molecules implementation and application /." [S.l.] : [s.n.], 2007. http://deposit.ddb.de/cgi-bin/dokserv?idn=984854991.

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Charmant, Jonathan Paul Henry. "Reactivity of the #mu#3-benzyne ligand towards small organic molecules." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.238905.

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Ambrosek, David Hunter. "Quantum optimal control of bond selective separation of ligands from organometallic molecules." Berlin dissertation.de, 2007. http://www.dissertation.de/buch.php3?buch=5262.

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Eremina, Nadejda. "Infrared spectroscopic studies : from small molecules to large." Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-101077.

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Infrared light (IR) was first discovered by Friedrich Wilhelm Herschel in 1800. However, until 1940’s, molecular IR studies involved only water and small organic molecules, because of the long measurement times. Development Fourier transform infrared spectroscopy (FTIR) has minimized the time required to obtain data, making it possible to investigate bigger biological systems, e.g. proteins and nucleic acids.This thesis concentrates on the applications of different IR spectroscopic techniques to a variety of biological systems and development of new approaches to study complicated biological events. The first paper in this work concerns using so-called caged compounds to study the aggregation of Alzheimer’s Aβ-peptide which is linked to the formation of neurotoxic fibrils in the brain. By adding caged-sulfate to the Aβ samples we were able to change the pH of the sample, while recording IR data and study fibril formation in a time-resolved manner. Then we used caged–ADP to study the production of ATP and creatine, mediated by creatine kinase (CK). Using CK as a helper enzyme we studied the effects of the phosphate binding on the secondary structure of SR Ca2+ATPse and determined the structural differences between two similar states Ca2E1ADP and Ca2E1ATP. In the second part of the thesis we used ATR-FTIR spectroscopy and a specially designed dialysis setup, to develop a general method to detect ligand binding events by observing the IR absorbance changes in the water hydration shell around the molecules. The same method was used to determine the binding of DNA to the transcription factors of the E2F family. E2F proteins play main part in the gene regulatory networks that control cell development. However how they recognize their DNA-binding sites and the mechanism of binding is not well understood. By using ATR-FTIR, we observed the changes in the secondary structure of the proteins, as well as the distortions to the DNA upon E2F-DNA complex formation.

At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 4: Manuscript.

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Morris, Daniel L. "NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY IN THE STUDY OF PROTEIN-LIGAND INTERACTIONS." University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1524681449524557.

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Sarangapani, Krishna Kumar. "Characterizing selectin-ligand bonds using atomic force microscopy (AFM)." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/11650.

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The human body is an intricate network of many highly regulated biochemical processes and cell adhesion is one of them. Cell adhesion is mediated by specific interactions between molecules on apposing cell surfaces and is critical to many physiological and pathological processes like inflammation and cancer metastasis. During inflammation, blood-borne circulating leukocytes regularly stick to and roll on the vessel walls, which consist in part, adhesive contacts mediated by the selectin family of adhesion receptors (P-, E- and L-selectin). This is the beginning of a multi-step cascade that ultimately leads to leukocyte recruitment in areas of injury or infection. In vivo, selectin-mediated interactions take place in a hydrodynamic milieu and hence, it becomes imperative to study these interactions under very similar conditions in vitro. The goal of this project was to characterize the kinetic and mechanical properties of selectin interactions with different physiologically relevant ligands and selectin-specific monoclonal antibodies (mAbs) under a mechanically stressful milieu, using atomic force microscopy (AFM). Elasticity studies revealed that bulk of the complex compliance came from the selectins, with the ligands or mAbs acting as relatively stiffer components in the stretch experiments. Furthermore, molecular elasticity was inversely related to selectin length with the Consensus Repeats (CRs) behaving as Hookean springs in series. Besides, monomeric vs. dimeric interactions could be clearly distinguished from the elasticity measurements. L-selectin dissociation studies with P-selectin Glycoprotein Ligand 1 (PSGL-1) and Endoglycan revealed that catch bonds operated at low forces while slip bonds were observed at higher forces. These results were consistent with previous P-selectin studies and suggested that catch bonds could contribute to the shear threshold for L-selectin-mediated rolling By contrast, only slip bonds were observed for L-selectin-antibody interactions, suggesting that catch bonds could be a common characteristic of selectin-ligand interactions. Force History studies revealed that off-rates of L-selectin-sPSGL-1 (or 2-GSP-6) interactions were not just dependent on applied force, as has been widely accepted but in fact, depended on the entire history of force application, thus providing a new paradigm for how force could regulate bio-molecular interactions. Characterizing selectin-ligand interactions at the molecular level, devoid of cellular contributions, is essential in understanding the role played by molecular properties in leukocyte adhesion kinetics. In this aspect, data obtained from this project will not only add to the existing body of knowledge but also provide new insights into mechanisms by which selectins initiate leukocyte adhesion in shear.
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Renberg, Björn. "Fluorescence-based ligand assays for protein detection using affibody affinity proteins." Doctoral thesis, KTH, Skolan för bioteknologi (BIO), 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3936.

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The detection and quantification of biomolecules, and proteins in particular, are of great interest since these molecules are of fundamental importance to our well-being. Body fluids, as for instance human blood, are well suited for sampling of protein levels. However, the complexity of the fluids and the low abundance of many of the interesting biomolecules makes detection and quantification difficult. This has spurred an interest into the development of many protein detection methods, and of these, ligand assays have proven particularly suitable. In this thesis, different types of ligand assays for protein detection have been developed using affibody molecules as ligands. In a first study, a homogeneous competitive detection assay was investigated, based on antiidiotypic affibody molecule pairs and fluorescence resonance energy transfer (FRET) as reporting system. The individual members of two anti-idiotypic affibody pairs, each consisting of a target binding (idiotypic) and an anti-idiotypic affibody ligand, were labeled with a donor fluorophore and an acceptor fluorophore, respectively. Incubation with the two target proteins IgA and Taq DNA polymerase resulted in a concentration dependent decrease in the FRET signal, allowing for target protein detection and quantification. For Taq DNA polymerase, detection in 25% human plasma was also possible in the same concentration span as in buffer. In a second study, a homogeneous, non-competitive detection system was described. Affibody molecules of 58 amino acids directed against IgA and IgG were produced with chemical synthesis, and two fluorophores capable of FRET were site-specifically introduced. Binding of target protein induced a concentration-dependent change in the relative emission of the two fluorophores, which formed the basis for the detection system. In two studies, affibody molecules were evaluated and shown to function well as capture ligands on microarrays. Synthetic affibody molecules directed against Taq DNA polymerase and IgA were modified by the introduction of immobilization tags. Specific immobilization via a C-terminal cysteine or a biotin moiety, or random immobilization via amino groups, were studied in protein microarray experiments and SPR-based biosensor studies. The experiments showed that all immobilization chemistries resulted in functional capture molecules. A short spacer was also introduced, situated between the affibody and the cysteine and biotin moieties, which was shown to improve binding for all constructs. Multidomain affibody constructs of up to four N- to C-terminally linked domains were shown to increase the amount of bound target, compared to monomeric affibody ligands. Six dimeric affibody constructs directed against IgA, IgG, IgE, Taq DNA polymerase, TNF-α and insulin, respectively, showed low limits of detections for their targets and little or no cross-reactivity with the other target proteins. Dimeric affibody molecules directed against IgA and TNF-α were also shown to function in a sandwich format with antibodies for detection of targets in buffer and in human serum and plasma. Successful discrimination between normal and IgA-deficient sera showed that affibody molecules could be used for specific detection of protein in highly complex backgrounds on microarrays.
QC 20100916
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Zhang, Fang. "Two-dimensional binding kinetics of intracellular adhesion molecule-1 for αL inserted domains and β₂ integrins at different conformational states." Thesis, Georgia Institute of Technology, 2004. http://hdl.handle.net/1853/9452.

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Zhang, Fang. "Two-dimensional binding kinetics of intracellular adhesion molecule-1 for [alpha]L inserted domains and [beta]₂ integrins at different conformational states." Available online, Georgia Institute of Technology, 2004:, 2004. http://etd.gatech.edu/theses/available/etd-06072004-131425/unrestricted/zhang%5Ffang%5F200405%5Fms.pdf.

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Books on the topic "Ligand Molecules"

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Höltje, Hans-Dieter. Molecular modeling: Basic principles and applications. Weinheim: VCH, 1997.

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Joel, Sussman, and Spadon Paola, eds. From molecules to medicines: Structure of biological macromolecules and its relevance in combating new diseases and bioterrorism. Dordrecht: Springer, 2009.

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Gerd, Folkers, ed. Molecular modeling: Basic principles and applications. Weinheim: VCH, 1997.

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J, Beuth, and Pulverer Gerhard, eds. Lectin blocking: New strategies for the prevention and therapy of tumor metastasis and infectious diseases : proceedings of the Intern. Symposium Otzenhausen, May 8-9, 1993. Stuttgart ; New York: Fischer, 1994.

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Hans-Joachim, Böhm, and Schneider Gisbert 1965-, eds. Protein-ligand interactions from molecular recognition to drug design. Weinheim: Wiley-VCH, 2003.

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Symposium on Host-Guest Molecular Interactions: from Chemistry to Biology (1990 : Ciba Foundation), ed. Host-guest molecular interactions: From chemistry to biology. Chichester: Wiley, 1991.

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Hans-Dieter, Höltje, ed. Molecular modeling: Basic principles and applications. 3rd ed. Weinheim: VCH, 2008.

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Hans-Dieter, Höltje, ed. Molecular modeling: Basic principles and applications. 2nd ed. Weinheim: Wiley-VCH, 2003.

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Roterman, Irena, and Leszek Konieczny, eds. Self-Assembled Molecules – New Kind of Protein Ligands. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-65639-7.

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J, Langone John, ed. Molecular design and modeling: Concepts and applications. San Diego: Academic Press, 1991.

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Book chapters on the topic "Ligand Molecules"

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Baron, Riccardo, Piotr Setny, and J. Andrew McCammon. "Hydrophobic Association and Volume-Confined Water Molecules." In Protein-Ligand Interactions, 145–70. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645947.ch8.

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Eble, Johannes A. "Integrins—A Versatile and Old Family of Cell Adhesion Molecules." In Integrin-Ligand Interaction, 1–40. Boston, MA: Springer US, 1997. http://dx.doi.org/10.1007/978-1-4757-4064-6_1.

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Freund, Hans-Joachim. "Clean and Modified Oxide Surfaces: Structure and Dynamics of Absorbed Molecules." In Metal-Ligand Interactions, 233–65. Dordrecht: Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-0155-1_9.

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Prakash, Om, and Feroz Khan. "CoSSDb: A Database of Co-crystallized Ligand Sub-structures for Anticancer Lead Designing & Optimization." In Proceedings of the Conference BioSangam 2022: Emerging Trends in Biotechnology (BIOSANGAM 2022), 133–41. Dordrecht: Atlantis Press International BV, 2022. http://dx.doi.org/10.2991/978-94-6463-020-6_14.

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AbstractThe Discovery of the novel optimized structures of small molecules for selective targeting is one of the challenging tasks in drug designing. Bioisosteres are the key components of the lead compound, which provide hidden power to the compound scaffold for selective targeting. We are presenting a database, named CoSSDb which stands for Co-crystallized Sub-Structure Database. The CoSSDb contains ligand sub-structures as possible bioisosteres. extracted from PDB files, available in Protein Data Bank. Sub-structures were extracted through an algorithm, which utilizes the location of atoms in the 3D domain of the complex ligand & protein. It processes the relative positioning of atoms for demarcation of the influential part of the ligand, which interacts with macromolecule and provides potency to that ligand for binding with a specific binding pocket of the protein. The algorithm was used to extract sub-structures from the ligands co-crystallized with proteins involved in cancer. About 7721 x-ray crystallography PDB files were processed, and 654 non-redundant substructures were identified. These sub-structures will be useful during designing & optimization of novel ligands for selective targets. The database is freely accessible at ‘https://opticket49.wixsite.com/substructdb’.
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Sherwood, Amanda R., Vikas V. Dukhande, Matthew S. Gentry, Sarah Sullivan, Weiguo Zhang, John H. White, Mario R. Calderon, et al. "Ligand-Dependent Nuclear Receptor Corepressor (LCoR)." In Encyclopedia of Signaling Molecules, 1019. New York, NY: Springer New York, 2012. http://dx.doi.org/10.1007/978-1-4419-0461-4_100705.

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van Roy, Frans, Volker Nimmrich, Anton Bespalov, Achim Möller, Hiromitsu Hara, Jacob P. Turowec, Nicole A. St. Denis, et al. "Chemokine (C-X-C Motif) Ligand 10." In Encyclopedia of Signaling Molecules, 386. New York, NY: Springer New York, 2012. http://dx.doi.org/10.1007/978-1-4419-0461-4_100260.

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Karplus, Martin. "Dynamics of Ligand Binding to Proteins." In Design and Synthesis of Organic Molecules Based on Molecular Recognition, 81–102. Berlin, Heidelberg: Springer Berlin Heidelberg, 1986. http://dx.doi.org/10.1007/978-3-642-70926-5_8.

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Teraoka, J., N. Yamamoto, Y. Matsumoto, Y. Kyogoku, and H. Sugeta. "Vibrational Circular Dichroism of Ligand Vibrations in Hemeprotein." In Spectroscopy of Biological Molecules, 237–38. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_106.

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Freund, H. J., T. Klüner, R. Wichtendahl, S. Thiel, M. Adelt, W. Drachsel, M. Bäumer, et al. "Molecules on Clean and Modified Oxide Surfaces." In Metal-Ligand Interactions in Chemistry, Physics and Biology, 91–128. Dordrecht: Springer Netherlands, 2000. http://dx.doi.org/10.1007/978-94-011-4245-8_5.

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Füchsle, Kathrin, and David A. Moss. "FTIR difference spectroscopy of protein-ligand interactions." In Spectroscopy of Biological Molecules: New Directions, 33–34. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4479-7_14.

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Conference papers on the topic "Ligand Molecules"

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Gao, Yandong, Dana Brantley-Sieders, Devi Majumdar, Jin Chen, Donna Webb, and Deyu Li. "A Simple Approach to Probe the Extracellular Signaling Pathways Using Ligand Traps." In ASME 2012 Third International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/mnhmt2012-75106.

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Cells communicate with one another through a huge variety of extracellular soluble signaling molecules. A common method in biology to investigate the signaling pathways is to inactivate the gene coding the interested ligand or receptor from cells using modern DNA technology, known as gene knockout. Even though very effective, however, gene knockout is a time-consuming and cost-prohibitive process and requires huge amount of efforts to conduct. Here we present a simple method to probe the extracellular signaling pathways through engineering a semi-permeable barrier between two cell populations. In this approach, ligand traps, receptor-coated nano/micro-particles, are embedded inside the nanoporous barrier. Because the receptors have the ability to selectively bind to certain ligand(s) with high affinity, the associated ligands can be ‘trapped’ inside the barrier when they try to perfuse from one cell population to the other. As a result, the targeted soluble ligands can be effectively blocked from the molecular exchange between the two cell populations. We have demonstrated the feasibility of this novel approach using fluorescent proteins. An analytical model has also been developed to guide the design of the ligand-trap-embedded barrier.
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Brewer, Bryson M., Yandong Gao, Rebecca M. Sappington, and Deyu Li. "Microfluidic Molecular Trap: Probing Extracellular Signaling by Selectively Blocking Exchange of Specific Molecules in Cell-Cell Interactions." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-64489.

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Communication among cell populations is achieved via a wide variety of soluble, extracellular signaling molecules [1]. In order to investigate the role of specific molecules in a cellular process, researchers often utilize in vitro cell culture techniques in which the molecule under question has been removed from the signaling pathway. Traditionally, this has been accomplished by eliminating the gene in the cell that is responsible for coding the targeted ligand/receptor by using modern DNA technology such as gene knockout; however, this process is expensive, time-consuming, and labor intensive. Previously, we have demonstrated a microfluidic platform that uses a semi-permeable barrier with embedded receptor-coated nanoparticles to selectively remove a specific molecule or ligand from the extracellular signaling pathway in a cell co-culture environment [2]. This initial proof-of-principle was conducted using biotinylated nanoparticles and fluorescently tagged avidin molecules, as the avidin/biotin complex is the strongest known non-covalent interaction between a protein and a ligand (Dissociation constant kd = 10−15 M). Also, the trap was only effective for short time periods (<15 min) because the high concentration of fluorescently tagged avidin molecules required for visualization quickly saturated the barrier. However, nearly all biologically relevant ligand-receptor interactions have lower binding affinities than the avidin-biotin complex, with dissociation constants that are larger by several orders of magnitude. In addition, many in vitro cell culture experiments are conducted over multiple hours or days. Thus, a practically useful molecular trap device must be able to operate in a lower binding affinity regime while also lasting for extended time periods. Here we present results in which a biotinylated-particle barrier was used to successfully block lower concentrations of fluorescently tagged avidin for multiple days, showcasing the applicability of the device for long term experiments. In addition, we introduce a modified molecular trap in which the protein A/goat IgG complex was used to demonstrate the effectiveness of the platform for lower binding affinity protein-ligand interactions. These results indicate the potential usefulness of the microfluidic molecular trap platform for probing extracellular signaling pathways.
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Steimle, Timothy C., Boa-Zhong Li, and Kook Young Jung. "Molecular Beam Optical Stark and PPMODR Spectroscopy of Pt Containing Molecules." In Modern Spectroscopy of Solids, Liquids, and Gases. Washington, D.C.: Optica Publishing Group, 1995. http://dx.doi.org/10.1364/msslg.1995.ssaa4.

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Ligated platinum compounds are important in many homogeneous catalytic processes yet there is very little experimental information about the Pt-ligand bond. The most detailed information about bonding comes from the analysis of gas phase spectra recorded at a resolution sufficient to resolve the fine and hyperfine structure and shifts in spectral features caused by the application of static electric and magnetic fields. The advent of the supersonic laser ablation/reaction source (1-4) has eliminated many of the problems associated with the generation molecules containing refractory elements, such as Pt. In our laboratory we use such a molecular beam source in the optical Stark and pump/probe microwave optical double resonance (PPMODR)studies. In both techniques the detected signal is single mode cw-dye laser induced fluorescence (LIF).
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Boboriko, Natalia, He Liying, and Yaraslau Dzichenka. "THE EXPLORATION OF CYP17A1 LIGAND SPACE BY THE QSAR MODEL." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.439b.

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Cytochrome P450 17A1 (CYP17A1) is a critically important enzyme in humans that catalyzes the formation of all endogenous androgens. This enzyme is often considered a molecular target for the development of novel high efficient drugs against prostate cancer. In the present work, the random forest algorithm was used to conduct a QSAR study on 370 CYP17A1 ligands with different structures that were collected from the literature and databases, and a QSAR model was created based on the five important descriptors screened out – 2D adjacency and distance matrix descriptors, 2D atom counts and bond counts and 3D surface area, volume and shape descriptors. The model was verified by the test set (accuracy, specificity, sensitivity, F-measure, MCC, and AUC were calculated). It was revealed that the hydrophobic properties of the vdW surface of the ligand have a significant contribution to the activity prediction. The hydrophobic effect of the molecules may be aroused by the presence of the hydrophobic groups or aromatic rings in the molecules. The created QSAR model shows that the molecules with more aromatic rings have better activity. The accuracy of the model on the test set was 84%, precision – 81%, sensitivity – 93%, specificity – 72%, F-measure – 0.87, MCC – 0.67, AUC – 0.88. The model has good robustness and predictive ability and can be used to screen and discover new highly active CYP17A1 inhibitors.
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Chesla, Scott E., Bryan T. Marshall, and Cheng Zhu. "Measuring the Probability of Receptor Extraction From the Cell Membrane." In ASME 1997 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/imece1997-0262.

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Abstract Recently, there has been an increasing interest in measuring the interaction forces between cell adhesion receptors and their ligands [1–3]. These molecules are either anchored on the membrane of a cell or coated on the surface of a substratum. The two surfaces are joined together as a result of the formation of non-covalent bonds between the receptors and ligands. The forces are measured when the two surfaces are separated. In a theoretical paper published nineteen years ago, George Bell estimated the force required to break a receptor-ligand bond and that required to uproot the receptor from the cell membrane to be of the same order of magnitude [4]. The interpretation of the force data therefore requires the knowledge of detachment mode, i.e., via adhesive mechanism if the receptor-ligand bond is dissociated or via cohesive mechanism if the receptor-membrane anchor is disrupted.
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Andrić, Deana B., Slađana Dukić-Stefanovic, Jelena Z. Penjišević, Ivana I. Jevtić, Vladimir B. Šukalović, Relja Suručić, and Slađana Kostić-Rajačić. "DESIGN, SYNTHESIS AND PHARMACOLOGICAL EVALUATION OF NOVEL N- {4-[2-(4-ARYL-PIPERAZIN-1-YL)-ETHYL]-PHENYL}-ARYLAMIDES." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.355a.

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5HT1A receptor targeting drugs have been used as the treatment for the many neuropsychiatric disorders, such as schizophrenia and depression. As a part of ongoing research, we designed series of new compounds that share arylpiperazine common structural motif with the 5HT1A receptor ligand aripiprazole. Receptor-ligand interactions were determined by the molecular docking simulations, revealing the positive impact of the phenyl substitution in the arylpiperazine part of the molecules. Nine selected compounds were synthesized in four reaction steps in high overall yields (59-73%). In vitro pharmacological evaluation of the synthesized compounds revealed three compounds (5b, 6b and 6c) with high 5HT1A binding affinity, comparable with aripiprazole (Ki 12.0, 4.8, 12.8, 5.6 nM, respectively). Compounds from b series, 5b and 6b, possess 2-methoxyphenyl substituents, while 6c possess 2,3-dichlorophenyl substituent in the arylpiperazine part of the molecule. The pharmacological results are therefore in accordance with the molecular docking simulations thus proving the rational design. Compounds 5c, 6b and 6c can be considered as the candidates for further evaluation as new, potential antidepressants.
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Mushi, Ayed F., Rawaa M. Obaid, and Mohsin K. Al-Khaykanee. "Controllable structures of metal-ligand Bipyrimidine molecules on electronics devices." In 1ST SAMARRA INTERNATIONAL CONFERENCE FOR PURE AND APPLIED SCIENCES (SICPS2021): SICPS2021. AIP Publishing, 2022. http://dx.doi.org/10.1063/5.0121153.

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Jomeh, Sina, and Mina Hoorfar. "Numerical Investigation of the Effect of Geometric and Physiochemical Parameters on Biomolecule Capture Efficiency." In ASME 2010 8th International Conference on Nanochannels, Microchannels, and Minichannels collocated with 3rd Joint US-European Fluids Engineering Summer Meeting. ASMEDC, 2010. http://dx.doi.org/10.1115/fedsm-icnmm2010-30531.

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This paper presents and compares three different designs including open channel, circular pillar and screen-plate microreactors for capturing and detection of biomolecules in a buffer liquid. In general, these capturing/detection devices consist of a flow cell containing one or several reactive surfaces loaded with ligand molecules. The critical issue in the design of an efficient device is the proximity of the biomolecules to the ligands in the capturing stage since the latter is immobilized on the reactive surface and the former is freely moving in the flow. The flow pattern and the geometry of the device are the key factors in this regard. The presented designs are numerically modeled and compared in terms of capture efficiency. Immersed biomolecules are assumed to behave like a continuum medium. The Navier-Stokes and advection-diffusion equations are solved in two dimensions and the concentration profile is found after a certain sampling period. The chemical reaction between the ligand and the biomolecule is included in the model through solving the first order kinetic equation at the boundaries. The average surface concentrations of the adsorbed molecules are plotted and compared for all the geometries to determine the most efficient one. Considering the performance, ease of fabrication, and detection, the screen plates are found to be the best option for the purpose of biomolecule removal. The effects of the change in the geometric parameters (e.g., the flow path width in the microchannels) and physicochemical parameters (e.g., the diffusion constant, ligand surface density, and forward and backward reaction rates) involved in the problem on the adsorbed concentration are thoroughly inspected and the corresponding results are plotted.
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Lima, Francisco José Santos. "MOLECULAR MODELING, REACTIVITY PARAMETERS AND SPECTROCHEMIC STUDIES OF ε-CAPROLACTAM AND o-PHENANTROLINE." In SOUTHERN BRAZILIAN JOURNAL OF CHEMISTRY 2021 INTERNATIONAL VIRTUAL CONFERENCE. DR. D. SCIENTIFIC CONSULTING, 2022. http://dx.doi.org/10.48141/sbjchem.21scon.01_lima.pdf.

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In this work, molecular models were obtained, and the reactivity parameters of ε-caprolactam and ophenanthroline were calculated to evaluate the interaction in the formation of complex molecular compounds. It was observed that the main electron donor atoms, in the formation of the metal-ligand bond, are centered mainly on the oxygen and nitrogen atoms, respectively, which are sterically more favorable in these species. Conductance measurements in an aqueous solution were obtained to observe the electrolytic behavior of these compounds. Infrared spectra were also recorded to characterize vibrational transitions in identifying these species when present in complex systems. Molecular spectra of absorption in the UV-visible region were recorded to evaluate the spectrochemical properties of these individual ligands and further verify their influence on the formation of complex molecular systems. The parameters evaluated include the molar absorptivity ε, integrated absorption coefficient, oscillator force, and transition dipole moment. It was observed that the ε parameter indicates molecular transitions in the 190 – 300 nm region and the near-infrared, and the oscillator strength is typical of molecules used as dyes and sensitizers for optical light-emitting systems or light-to-electricity converters.
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Piper, James W., Robert A. Swerlick, and Cheng Zhu. "A Novel Method for Determination of Affinity of Surface Bound Receptor-Ligand Binding." In ASME 1996 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/imece1996-1134.

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Abstract Cell-cell and cell-substrate adhesion is an integral component of many biological processes. These adhesive interactions are mediated by binding of cell adhesion molecules to their specific receptors. An important determinant of the receptor-ligand interaction is their binding affinity. Existing bulk chemistry approaches for measuring binding affinity require at least one of the reactants to be in solution. Therefore, at least one molecular species is able to move in three dimensions, and there is no force acting on the bond. This kind of binding affinity is referred to as 3-D affinity in the present paper. In contrast, in the case of cell adhesion, the motions of both molecular species are restricted to two-dimensional because both receptor and ligand are anchored to a surface (and the binding affinity is thereby referred to as 2-D affinity). In addition, dislodging forces usually exist which affect the binding reaction. This coupling between chemistry and mechanics requires that the binding affinity be a function of the bond force instead of a constant. Because of these differences, the (3D) binding affinity measured via traditional approaches cannot be directly applied to the analysis of receptor-ligand binding in cell adhesion. There is a lack of methods for the direct measurement of binding affinity when both receptor and ligand are bound to a surface and subject to a force. It is this gap that the present paper intends to fill.
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Reports on the topic "Ligand Molecules"

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Rafaeli, Ada, and Russell Jurenka. Molecular Characterization of PBAN G-protein Coupled Receptors in Moth Pest Species: Design of Antagonists. United States Department of Agriculture, December 2012. http://dx.doi.org/10.32747/2012.7593390.bard.

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The proposed research was directed at determining the activation/binding domains and gene regulation of the PBAN-R’s thereby providing information for the design and screening of potential PBAN-R-blockers and to indicate possible ways of preventing the process from proceeding to its completion. Our specific aims included: (1) The identification of the PBAN-R binding domain by a combination of: (a) in silico modeling studies for identifying specific amino-acid side chains that are likely to be involved in binding PBAN with the receptor and; (b) bioassays to verify the modeling studies using mutant receptors, cell lines and pheromone glands (at tissue and organism levels) against selected, designed compounds to confirm if compounds are agonists or antagonists. (2) The elucidation ofthemolecular regulationmechanisms of PBAN-R by:(a) age-dependence of gene expression; (b) the effect of hormones and; (c) PBAN-R characterization in male hair-pencil complexes. Background to the topic Insects have several closely related G protein-coupled receptors (GPCRs) belonging to the pyrokinin/PBAN family, one with the ligand pheromone biosynthesis activating neuropeptide or pyrokinin-2 and another with diapause hormone or pyrokinin-1 as a ligand. We were unable to identify the diapause hormone receptor from Helicoverpa zea despite considerable effort. A third, related receptor is activated by a product of the capa gene, periviscerokinins. The pyrokinin/PBAN family of GPCRs and their ligands has been identified in various insects, such as Drosophila, several moth species, mosquitoes, Triboliumcastaneum, Apis mellifera, Nasoniavitripennis, and Acyrthosiphon pisum. Physiological functions of pyrokinin peptides include muscle contraction, whereas PBAN regulates pheromone production in moths plus other functions indicating the pleiotropic nature of these ligands. Based on the alignment of annotated genomic sequences, the primary and secondary structures of the pyrokinin/PBAN family of receptors have similarity with the corresponding structures of the capa or periviscerokinin receptors of insects and the neuromedin U receptors found in vertebrates. Major conclusions, solutions, achievements Evolutionary trace analysisof receptor extracellular domains exhibited several class-specific amino acid residues, which could indicate putative domains for activation of these receptors by ligand recognition and binding. Through site-directed point mutations, the 3rd extracellular domain of PBAN-R was shown to be critical for ligand selection. We identified three receptors that belong to the PBAN family of GPCRs and a partial sequence for the periviscerokinin receptor from the European corn borer, Ostrinianubilalis. Functional expression studies confirmed that only the C-variant of the PBAN-R is active. We identified a non-peptide agonist that will activate the PBAN-receptor from H. zea. We determined that there is transcriptional control of the PBAN-R in two moth species during the development of the pupa to adult, and we demonstrated that this transcriptional regulation is independent of juvenile hormone biosynthesis. This transcriptional control also occurs in male hair-pencil gland complexes of both moth species indicating a regulatory role for PBAN in males. Ultimate confirmation for PBAN's function in the male tissue was revealed through knockdown of the PBAN-R using RNAi-mediated gene-silencing. Implications, both scientific and agricultural The identification of a non-peptide agonist can be exploited in the future for the design of additional compounds that will activate the receptor and to elucidate the binding properties of this receptor. The increase in expression levels of the PBAN-R transcript was delineated to occur at a critical period of 5 hours post-eclosion and its regulation can now be studied. The mysterious role of PBAN in the males was elucidated by using a combination of physiological, biochemical and molecular genetics techniques.
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Cutler, A. R. Selective transformation of carbonyl ligands to organic molecules. Office of Scientific and Technical Information (OSTI), May 1992. http://dx.doi.org/10.2172/5021885.

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Diaz Arenas, Carolina. Evolutionary Dynamics in Molecular Populations of Ligase Ribozymes. Portland State University Library, January 2000. http://dx.doi.org/10.15760/etd.44.

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Montal, Mauricio. Channel Protein Engineering: A Novel Approach towards the Molecular Dissection Determinants in Ligand-Regulated Channels. Fort Belvoir, VA: Defense Technical Information Center, February 1990. http://dx.doi.org/10.21236/ada219134.

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Rafaeli, Ada, Russell Jurenka, and Chris Sander. Molecular characterisation of PBAN-receptors: a basis for the development and screening of antagonists against Pheromone biosynthesis in moth pest species. United States Department of Agriculture, January 2008. http://dx.doi.org/10.32747/2008.7695862.bard.

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The original objectives of the approved proposal included: (a) The determination of species- and tissue-specificity of the PBAN-R; (b) the elucidation of the role of juvenile hormone in gene regulation of the PBAN-R; (c) the identificationof the ligand binding domains in the PBAN-R and (d) the development of efficient screening assays in order to screen potential antagonists that will block the PBAN-R. Background to the topic: Moths constitute one of the major groups of pest insects in agriculture and their reproductive behavior is dependent on chemical communication. Sex-pheromone blends are utilised by a variety of moth species to attract conspecific mates. In most of the moth species sex-pheromone biosynthesis is under circadian control by the neurohormone, PBAN (pheromone-biosynthesis-activating neuropeptide). In order to devise ideal strategies for mating disruption/prevention, we proposed to study the interactions between PBAN and its membrane-bound receptor in order to devise potential antagonists. Major conclusions: Within the framework of the planned objectives we have confirmed the similarities between the two Helicoverpa species: armigera and zea. Receptor sequences of the two Helicoverpa spp. are 98% identical with most changes taking place in the C-terminal. Our findings indicate that PBAN or PBAN-like receptors are also present in the neural tissues and may represent a neurotransmitter-like function for PBAN-like peptides. Surprisingly the gene encoding the PBAN-receptor was also present in the male homologous tissue, but it is absent at the protein level. The presence of the receptor (at the gene- and protein-levels), and the subsequent pheromonotropic activity are age-dependent and up-regulated by Juvenile Hormone in pharate females but down-regulated by Juvenile Hormone in adult females. Lower levels of pheromonotropic activity were observed when challenged with pyrokinin-like peptides than with HezPBAN as ligand. A model of the 3D structure of the receptor was created using the X-ray structure of rhodopsin as a template after sequence alignment of the HezPBAN-R with several other GPCRs and computer simulated docking with the model predicted putative binding sites. Using in silico mutagenesis the predicted docking model was validated with experimental data obtained from expressed chimera receptors in Sf9 cells created by exchanging between the three extracellular loops of the HezPBAN-R and the Drosophila Pyrokinin-R (CG9918). The chimera receptors also indicated that the 3ʳᵈ extracellular loop is important for recognition of PBAN or Diapause hormone ligands. Implications: The project has successfully completed all the objectives and we are now in a position to be able to design and screen potential antagonists for pheromone production. The successful docking simulation-experiments encourage the use of in silico experiments for initial (high-throughput) screening of potential antagonists. However, the differential responses between the expressed receptor (Sf9 cells) and the endogenous receptor (pheromone glands) emphasize the importance of assaying lead compounds using several alternative bioassays (at the cellular, tissue and organism levels). The surprising discovery of the presence of the gene encoding the PBAN-R in the male homologous tissue, but its absence at the protein level, launches opportunities for studying molecular regulation pathways and the evolution of these GPCRs. Overall this research will advance research towards the goal of finding antagonists for this important class of receptors that might encompass a variety of essential insect functions.
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Kemp, Richard, Timothy J. Boyle, Jeffery A. Greathouse, Orion Staples, Todd M. Roper, Diana Perales, Francesca Fasulo, et al. Detection of Soluble Ligand-Tuned Molecular Tags for Subterranean Fluid Flow Monitoring Using Resonance Raman Spectroscopy. Office of Scientific and Technical Information (OSTI), September 2017. http://dx.doi.org/10.2172/1603849.

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Cutler, A. R. Selective transformation of carbonyl ligands to organic molecules. Final report, November 15, 1992--November 14, 1995. Office of Scientific and Technical Information (OSTI), February 1996. http://dx.doi.org/10.2172/395643.

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Cutler, A. R. Selective transformation of carbonyl ligands to organic molecules. Progress report, September 1, 1989--November 14, 1992. Office of Scientific and Technical Information (OSTI), May 1992. http://dx.doi.org/10.2172/10154891.

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Cutler, A. R. Selective transformation of carbonyl ligands to organic molecules. Progress report, November 15, 1992--November 14, 1993. Office of Scientific and Technical Information (OSTI), August 1993. http://dx.doi.org/10.2172/10179971.

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Cutler, A. R. Selective transformation of carbonyl ligands to organic molecules: Progress report, 1 September 1986--31 August 1989. Office of Scientific and Technical Information (OSTI), April 1989. http://dx.doi.org/10.2172/6290884.

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