Добірка наукової літератури з теми "Molecular cocrystals"
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Статті в журналах з теми "Molecular cocrystals"
Yang, Shiying, Qiwen Liu, Weiwen Ji, Qi An, Junke Song, Cheng Xing, Dezhi Yang, Li Zhang, Yang Lu, and Guanhua Du. "Cocrystals of Praziquantel with Phenolic Acids: Discovery, Characterization, and Evaluation." Molecules 27, no. 6 (March 21, 2022): 2022. http://dx.doi.org/10.3390/molecules27062022.
Повний текст джерелаWan, Mei, Jiyuan Fang, Jiadan Xue, Jianjun Liu, Jianyuan Qin, Zhi Hong, Jiusheng Li, and Yong Du. "Pharmaceutical Cocrystals of Ethenzamide: Molecular Structure Analysis Based on Vibrational Spectra and DFT Calculations." International Journal of Molecular Sciences 23, no. 15 (August 1, 2022): 8550. http://dx.doi.org/10.3390/ijms23158550.
Повний текст джерелаGonzález-González, Juan Saulo, Ana María Monserrat Martínez-Santiago, Francisco Javier Martínez-Martínez, María José Emparán-Legaspi, Armando Pineda-Contreras, Marcos Flores-Alamo, and Héctor García-Ortega. "Cocrystals of Isoniazid with Polyphenols: Mechanochemical Synthesis and Molecular Structure." Crystals 10, no. 7 (July 2, 2020): 569. http://dx.doi.org/10.3390/cryst10070569.
Повний текст джерелаManin, Alex N., Denis E. Boycov, Olga R. Simonova, Tatyana V. Volkova, Andrei V. Churakov, and German L. Perlovich. "Formation Thermodynamics of Carbamazepine with Benzamide, Para-Hydroxybenzamide and Isonicotinamide Cocrystals: Experimental and Theoretical Study." Pharmaceutics 14, no. 9 (September 6, 2022): 1881. http://dx.doi.org/10.3390/pharmaceutics14091881.
Повний текст джерелаMir, Niyaz A., Ritesh Dubey, and Gautam R. Desiraju. "Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence." IUCrJ 3, no. 2 (January 5, 2016): 96–101. http://dx.doi.org/10.1107/s2052252515023945.
Повний текст джерелаPatel, Diksha J., and Prashant K. Puranik. "Pharmaceutical Co-crystal : An Emerging Technique to enhance Physicochemical properties of drugs." International Journal of ChemTech Research 13, no. 3 (2020): 283–90. http://dx.doi.org/10.20902/ijctr.2019.130326.
Повний текст джерелаEmami, Shahram, Mohammadreza Siahi-Shadbad, Khosro Adibkia, and Mohammad Barzegar-Jalali. "Recent advances in improving oral drug bioavailability by cocrystals." BioImpacts 8, no. 4 (May 31, 2018): 305–20. http://dx.doi.org/10.15171/bi.2018.33.
Повний текст джерелаDubey, Ritesh, Niyaz A. Mir, and Gautam R. Desiraju. "Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)." IUCrJ 3, no. 2 (January 5, 2016): 102–7. http://dx.doi.org/10.1107/s2052252515023957.
Повний текст джерелаTutughamiarso, Maya, and Ernst Egert. "Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites." Acta Crystallographica Section B Structural Science 68, no. 4 (July 17, 2012): 444–52. http://dx.doi.org/10.1107/s0108768112029977.
Повний текст джерелаRajkumar, Madhu, and Gautam R. Desiraju. "Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol." IUCrJ 8, no. 2 (January 11, 2021): 178–85. http://dx.doi.org/10.1107/s2052252520016589.
Повний текст джерелаДисертації з теми "Molecular cocrystals"
Lynch, Daniel Eric. "Molecular cocrystals of carboxylic acids." Thesis, Queensland University of Technology, 1994.
Знайти повний текст джерелаOng, Tien Teng. "Crystal Engineering of Molecular and Ionic Cocrystals." Scholar Commons, 2011. http://scholarcommons.usf.edu/etd/3270.
Повний текст джерелаThompson, Laura. "Synthesis and structure determination of molecular cocrystals." Thesis, University of Birmingham, 2013. http://etheses.bham.ac.uk//id/eprint/4007/.
Повний текст джерелаPanikkattu, Sheelu. "Designing molecular solids with structural control and tunable physical properties using co-crystallization techniques." Diss., Kansas State University, 2013. http://hdl.handle.net/2097/16247.
Повний текст джерелаDepartment of Chemistry
Christer Aakeröy
Physical properties of bulk solids are typically governed by the molecular arrangement of individual building blocks with respect to each other in the crystal lattice. Thus the ability to synthesize molecular crystals with pre-organized connectivities allows for the rational design of functional solids with desirable and tunable physical properties. A thorough understanding of the various intermolecular interactions that govern the solid-state architectures is an important pre-requisite for the rational design of molecular solids. In order to understand the role of molecular geometric complementarity in the design of solid-state architectures, we explored the structural landscape of two isomeric pyridine based acceptors (3N and 4N) with binding sites oriented along different directions, i.e. parallel and at angle of 60° respectively, with a series of even chain diacid (colinear binding sites) and odd chain diacid (binding sites oriented along 120°) using co-crystallization technique. The results obtained shows a striking correlation between the observed solid state architecture and geometric complementarity of interacting species. Combinations of 3N with odd and 4N with even chain diacid produced 1-D chains whereas 3N with even and 4N with odd chain diacid generated 0-D ring architectures. In order to exploit the possibility of fine-tuning physical properties using co-crystallization techniques, solubility measurements were performed on 3N and 4N co-crystals with the diacids. The results show that the solubilities of 3N and 4N in the co-crystal form were very different from their solubility in the pure form. Also, there was a strong correlation observed between the solubility of the co-crystals and their corresponding co-formers, i.e. diacids. To explore the dependence of crystal structure on a physical property such as melting point, we synthesized co-crystals of 3,3‟-azopyridine and 4,4‟-azopyridine with a series of even chain diacids. Structural consistency was obtained within the two groups of co-crystals. In both groups, 1-D chains were formed with the diacid as the primary building block. However, In the series of 3,3‟-azopyridine co-crystals, the co-crystal with succinic acid showed a different solid-state packing arrangement (although the primary building block was same as others) compared to the others in the same series. This difference is also reflected as a deviation in the melting point, while the others in the series showed a perfect correlation between the structural consistency and melting point behavior. It was also observed that the co-crystals of 4,4‟-azopyridine displayed higher melting points than co-crystals of 3,3‟-azopyridine which could be due to the differences in the overall packing of the crystal which is a combination of different intermolecular interactions that exist between molecules in the solid state. Using bi-functional donors (with both hydrogen and halogen bond donors on same backbone), we investigated the relative strengths of hydrogen and halogen bond donors in the presence of two isomeric acceptors, 3,3‟-azopyridine and 4,4‟-azopyridine, which exhibit geometric bias in their binding-site orientation. Based on the crystal structures, we noticed a preferential binding of hydrogen bond donors with 3,3‟-azopyridine and both hydrogen and halogen bond donors with 4,4‟-azopyridine. This shows that the two types of donors are very comparable and their binding preference is governed by the geometric complementarity between the donor-acceptor pair. Finally, we explored the scope of using co-crystallization for tuning the physical properties of two agrochemicals, cyprodinil and terbuthylazine. The crystal structures of the actives with a series of even chain diacids displayed structural consistency in the primary motifs within the two groups, while few differences were observed in the packing arrangement and secondary interactions. By forming co-crystals we were able to improve the solubility and melting point of cyprodinil, while ensuring that the hygroscopicity of the active was unaltered.
Mukherjee, Sreya. "Applications of Molecular Modelling and Structure Based Drug Design in Drug Discovery." Scholar Commons, 2016. http://scholarcommons.usf.edu/etd/6331.
Повний текст джерелаWeston, Laura. "Computational characterisation of organic molecules for electronic applications and an experimental study of cocrystals for electronic devices." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/computational-characterisation-of-organic-molecules-for-electronic-applications-and-an-experimental-study-of-cocrystals-for-electronic-devices(0d1a24ea-3241-40cf-bafa-6be179ba4c26).html.
Повний текст джерелаForbes, Safiyyah. "Hydrogen-bond driven supramolecular chemistry for modulating physical properties of pharmaceutical compounds." Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/3756.
Повний текст джерелаKhan, E., A. Shukla, Niten B. Jadav, Richard Telford, A. P. Ayala, P. Tandon, and Venu R. Vangala. "Study of molecular structure, chemical reactivity and H-bonding interactions in the cocrystal of nitrofurantoin with urea." 2017. http://hdl.handle.net/10454/13220.
Повний текст джерелаThe cocrystal of nitrofurantoin with urea (C8H6N4O5)·(CH4N2O), a non-ionic supramolecular complex, has been studied. Nitrofurantoin (NF) is a widely used antibacterial drug for the oral treatment of infections of the urinary tract. Characterization of the cocrystal of nitrofurantoin with urea (NF–urea) was performed spectroscopically by employing FT-IR, FT- and dispersive-Raman, and CP-MAS solid-state 13C NMR techniques, along with quantum chemical calculations. With the purpose of having a better understanding of H-bonding (inter- and intra-molecular), two different models (monomer and monomer + 3urea) of the NF–urea cocrystal were prepared. The fundamental vibrational modes were characterized depending on their potential energy distribution (PED). A combined experimental and theoretical wavenumber study proved the existence of the cocrystal. The presence and nature of H-bonds present in the molecules were ascertained using quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. As the HOMO–LUMO gap defines the reactivity of a molecule, and this gap is more for the API than the cocrystal, this implies that the cocrystal is more reactive. Global descriptors were calculated to understand the chemical reactivity of the cocrystal and NF. Local reactivity descriptors such as Fukui functions, local softness and electrophilicity indices were analysed to determine the reactive sites within the molecule. The comparison between NF–urea (monomer) and NF showed that the cocrystal has improved overall reactivity, which is affected by the increased intermolecular hydrogen bond strength. The docking studies revealed that the active sites (C[double bond, length as m-dash]O, N–H, NO2, N–N) of NF showed best binding energies of −4.89 kcal mol−1 and −5.56 kcal mol−1 for MUL and 1EGO toxin, respectively, which are bacterial proteins of Escherichia coli. This cocrystal could potentially work as an exemplar system to understand H-bond interactions in biomolecules.
Shukla, A., E. Khan, K. Srivastava, K. Sinha, P. Tandon, and Venu R. Vangala. "Study of hydrogen bonding interactions and chemical reactivity analysis of nitrofurantoin–3-aminobenzoic acid cocrystal using quantum chemical and spectroscopic (IR, Raman, 13C SS-NMR) approaches." 2017. http://hdl.handle.net/10454/12402.
Повний текст джерелаInvestigations of structural reactivity, molecular interactions and vibrational characterization of pharmaceutical drugs are helpful in understanding their behaviour. The aim of this study is to determine the molecular, electronic and chemical properties of the antibiotic drug nitrofurantoin (NF), after cocrystallisation with 3-aminobenzoic acid (3ABA) and to understand how those changes lead to variation of properties in the cocrystal NF–3ABA. NF–3ABA formation is explained by stabilization via the hydrogen-bond network between NF and 3ABA molecules. It is thoroughly characterized by IR, Raman and CP-MAS solid-state 13C NMR techniques, along with quantum chemical calculations. The results of IR, Raman, and 13C NMR analyses showed that imide N–H23 and C12[double bond, length as m-dash]O of NF interact with the acid C[double bond, length as m-dash]O and –OH groups in 3-ABA, respectively. Therefore the IR, Raman, and 13C NMR spectra verified the formation of N–H⋯O and O–H⋯O hydrogen bonds. To study hydrogen bonding interactions theoretically in NF–3ABA, two functionals B3LYP and wB97X-D have been used. A comparison is made between the results obtained by B3LYP and those predicted at the wB97X-D level. It is found that wB97X-D is best applied density functional theory (DFT) functional to describe the hydrogen bonding interactions. The strength and nature of hydrogen bonding in NF–3ABA have been analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. To validate the results obtained by QTAIM theory and to study the long-range forces, such as van der Waals interactions, the steric effects in NF–3ABA, the reduced density gradient (RDG) and the isosurface have been plotted using Multiwfn software. QTAIM and isosurface analysis suggested that the hydrogen bonding interactions present in NF–3ABA are moderate in nature. The calculated HOMO–LUMO energy gap shows that NF–3ABA is more active than NF and 3ABA. Chemical reactivity descriptors are calculated to understand the various aspects of pharmacological sciences. Chemical reactivity parameters show that NF–3ABA is softer and chemically more reactive than NF. The results suggest that cocrystals can be a feasible alternative for positively changing the targeted physicochemical properties of an active pharmaceutical ingredient (API).
V. R. Vangala acknowledges the financial support of the Royal Society of Chemistry for mobility grant (2015/17).
Shukla, A., E. Khan, K. Srivastava, K. Sinha, P. Tandon, and Venu R. Vangala. "Study of molecular interactions and chemical reactivity of the nitrofurantoin-3-aminobenzoic acid cocrystal using quantum chemical and spectroscopic (IR, Raman,13C SS-NMR) approaches." 2017. http://hdl.handle.net/10454/17779.
Повний текст джерелаInvestigations of structural reactivity, molecular interactions and vibrational characterization of pharmaceutical drugs are helpful in understanding their behaviour. The aim of this study is to determine the molecular, electronic and chemical properties of the antibiotic drug nitrofurantoin (NF), after cocrystallisation with 3-aminobenzoic acid (3ABA) and to understand how those changes lead to variation of properties in the cocrystal NF–3ABA. NF–3ABA formation is explained by stabilization via the hydrogen-bond network between NF and 3ABA molecules. It is thoroughly characterized by IR, Raman and CP-MAS solid-state 13C NMR techniques, along with quantum chemical calculations. The results of IR, Raman, and 13C NMR analyses showed that imide N–H23 and C12[double bond, length as m-dash]O of NF interact with the acid C[double bond, length as m-dash]O and –OH groups in 3-ABA, respectively. Therefore the IR, Raman, and 13C NMR spectra verified the formation of N–H⋯O and O–H⋯O hydrogen bonds. To study hydrogen bonding interactions theoretically in NF–3ABA, two functionals B3LYP and wB97X-D have been used. A comparison is made between the results obtained by B3LYP and those predicted at the wB97X-D level. It is found that wB97X-D is best applied density functional theory (DFT) functional to describe the hydrogen bonding interactions. The strength and nature of hydrogen bonding in NF–3ABA have been analysed by quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. To validate the results obtained by QTAIM theory and to study the long-range forces, such as van der Waals interactions, the steric effects in NF–3ABA, the reduced density gradient (RDG) and the isosurface have been plotted using Multiwfn software. QTAIM and isosurface analysis suggested that the hydrogen bonding interactions present in NF–3ABA are moderate in nature. The calculated HOMO–LUMO energy gap shows that NF–3ABA is more active than NF and 3ABA. Chemical reactivity descriptors are calculated to understand the various aspects of pharmacological sciences. Chemical reactivity parameters show that NF–3ABA is softer and chemically more reactive than NF. The results suggest that cocrystals can be a feasible alternative for positively changing the targeted physicochemical properties of an active pharmaceutical ingredient (API).
Royal Society of Chemistry for the mobility grant (2015/17); DST (New Delhi) under the DST purse programme; UGC under the BSR meritorious fellowship scheme; DST, India under the Indo-Brazil project
Книги з теми "Molecular cocrystals"
Gruss, Michael, and Carsten Schauerte. Solid State Development of Pharmaceutical Molecules: Salts, Cocrystals, and Polymorphism. Wiley & Sons, Limited, John, 2020.
Знайти повний текст джерелаMannhold, Raimund, Helmut Buschmann, Michael Gruss, and J¿rg Holenz. Solid State Development and Processing of Pharmaceutical Molecules: Salts, Cocrystals, and Polymorphism. Wiley & Sons, Incorporated, John, 2021.
Знайти повний текст джерелаGruss, Michael. Solid State Development and Processing of Pharmaceutical Molecules: Salts, Cocrystals, and Polymorphism. Wiley & Sons, Incorporated, John, 2021.
Знайти повний текст джерелаMannhold, Raimund, Helmut Buschmann, Michael Gruss, and J¿rg Holenz. Solid State Development and Processing of Pharmaceutical Molecules: Salts, Cocrystals, and Polymorphism. Wiley & Sons, Incorporated, John, 2021.
Знайти повний текст джерелаЧастини книг з теми "Molecular cocrystals"
Aitipamula, Srinivasulu. "Polymorphism in Molecular Crystals and Cocrystals." In Advances in Organic Crystal Chemistry, 265–98. Tokyo: Springer Japan, 2015. http://dx.doi.org/10.1007/978-4-431-55555-1_14.
Повний текст джерелаWang, Yu, Weigang Zhu, Huanli Dong, Xiaotao Zhang, Rongjin Li, and Wenping Hu. "Organic Cocrystals: New Strategy for Molecular Collaborative Innovation." In Molecular-Scale Electronics, 229–62. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-030-03305-7_8.
Повний текст джерелаGavezzotti, Angelo. "Multi-molecular asymmetric units and cocrystals: Symmetry violation." In Theoretical and Computational Chemistry, 169–99. Elsevier, 2021. http://dx.doi.org/10.1016/b978-0-12-823747-2.00009-3.
Повний текст джерела