Gotowe bibliografie tematyczne / Reverse docking

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Gotowa bibliografia na temat „Reverse docking”

Autor: Grafiati

Data publikacji: 7 lipca 2024

Data aktualizacji: 31 lipca 2025

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Artykuły w czasopismach na temat "Reverse docking"

Soto Zuluaga, Juan Pablo, Marcus Thiell, and Rosa Colomé Perales. "Reverse cross-docking." Omega 66 (January 2017): 48–57. http://dx.doi.org/10.1016/j.omega.2016.01.010.

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Listyani, Tiara Ajeng, and Rina Herowati. "Analisis Docking Molekuler Senyawa Derivat Phthalimide sebagai Inhibitor Non-Nukleosida HIV-1 Reverse Transcriptase." Jurnal Farmasi Indonesia 15, no. 2 (2018): 123–34. http://dx.doi.org/10.31001/jfi.v15i2.445.

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Senyawa derivat phthalimide dilaporkan sebagai kelas baru inhibitor nonnukleosida reverse transcriptase. Analisis docking molekuler senyawa derivat phthalimide terhadap enzim reverse transcriptase diperlukan untuk mengetahui afinitas dan pola interaksi antara senyawa di atas dengan enzim reverse transcriptase. Senyawa derivat phthalimide dioptimasi geometri menggunakan perangkat lunak VegaZZ selanjutnya dilakukan dengan cara preparasi target, preparasi ligan, validasi metode docking, dan analisis docking menggunakan PyRx-Python 0.8 - AutoDock Vina sehingga didapatkan interaksi ligan deng

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Seal, Abhik, Riju Aykkal, and Mriganka Ghosh Ghosh. "Docking study of HIV-1 reverse transcriptase with phytochemicals." Bioinformation 5, no. 10 (2011): 430–39. http://dx.doi.org/10.6026/97320630005430.

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Park, Kichul, and Art E. Cho. "Using reverse docking to identify potential targets for ginsenosides." Journal of Ginseng Research 41, no. 4 (2017): 534–39. http://dx.doi.org/10.1016/j.jgr.2016.10.005.

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DA SILVA, CARLOS H. T. P., IVONE CARVALHO, and CARLTON A. TAFT. "MOLECULAR DYNAMICS, DOCKING, DENSITY FUNCTIONAL, AND ADMET STUDIES OF HIV-1 REVERSE TRANSCRIPTASE INHIBITORS." Journal of Theoretical and Computational Chemistry 05, no. 03 (2006): 579–86. http://dx.doi.org/10.1142/s0219633606002441.

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Molecular dynamics, density functional with correlation, as well as docking studies of inhibitors of HIV-1 reverse transcriptase (RT) are reported. We propose in this work a novel potential HIV-1 RT inhibitor (RTI), which theoretically appears to bind in a similar mode as other nucleoside reverse transcriptase inhibitors, and in addition, it introduces a new hydrogen bond interaction with Trp229. Our novel RTI has high docking scores and the molecular dynamics studies, as well as the analysis of the ligand-receptor interactions in the active site and the ADMET properties suggest advantages and

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Wang, Yan, Aidong Wang, Jianhua Wang, Xiaoran Wu, Yijie Sun, and Yan Wu. "Me-Better Drug Design Based on Nevirapine and Mechanism of Molecular Interactions with Y188C Mutant HIV-1 Reverse Transcriptase." Molecules 27, no. 21 (2022): 7348. http://dx.doi.org/10.3390/molecules27217348.

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In this paper, the Y188C mutant HIV-1 reverse transcriptase (Y188CM-RT) target protein was constructed by homology modeling, and new ligands based on nevirapine (NVP) skeleton were designed by means of fragment growth. The binding activity of new ligands to Y188CM-RT was evaluated by structural analysis, ADMET prediction, molecular docking, energy calculation and molecular dynamics. Results show that 10 new ligands had good absorbability, and their binding energies to Y188CM-RT were significantly higher than those of wild-type HIV-1 reverse transcriptase(wt). The binding mode explained that fr

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Byler, Kendall, and William Setzer. "Protein Targets of Frankincense: A Reverse Docking Analysis of Terpenoids from Boswellia Oleo-Gum Resins." Medicines 5, no. 3 (2018): 96. http://dx.doi.org/10.3390/medicines5030096.

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Background: Frankincense, the oleo-gum resin of Boswellia trees, has been used in traditional medicine since ancient times. Frankincense has been used to treat wounds and skin infections, inflammatory diseases, dementia, and various other conditions. However, in many cases, the biomolecular targets for frankincense components are not well established. Methods: In this work, we have carried out a reverse docking study of Boswellia diterpenoids and triterpenoids with a library of 16034 potential druggable target proteins. Results: Boswellia diterpenoids showed selective docking to acetylcholines

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Resti, Lady Ichwana, Herman Mawengkang, and Elly Rosmaini. "Mathematical Model for Vehicle Routing and Scheduling with Forward and Reverse Logistics." Sinkron 8, no. 3 (2023): 1536–43. http://dx.doi.org/10.33395/sinkron.v8i3.12599.

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Companies usually use cross-docking to reduce logistics costs. The product delivery process from suppliers to retailers and vice versa is facilitated by crossdocking facilities. One of important problem in crossdocking is vehicle routes. In this work we discuss about cross-docking problem for vehicle routes which is brought into the form of an integration model. We also present the strategy to handle the forward and reverse logistics. From this strategy we have a NP-hard mathematical model as the result.

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Saleem, Mehmood, Mehar, et al. "Bioassay Directed Isolation, Biological Evaluation and in Silico Studies of New Isolates from Pteris cretica L." Antioxidants 8, no. 7 (2019): 231. http://dx.doi.org/10.3390/antiox8070231.

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Members of genus Pteris have their established role in the traditional herbal medicine system. In the pursuit to identify its biologically active constituents, the specie Pteris cretica L. (P. cretica) was selected for the bioassay-guided isolation. Two new maleates (F9 and CB18) were identified from the chloroform extract and the structures of the isolates were elucidated through their spectroscopic data. The putative targets, that potentially interact with both of these isolates, were identified through reverse docking by using in silico tools PharmMapper and ReverseScreen3D. On the basis of

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Ruswanto, Ruswanto, Richa Mardianingrum, Siswandono Siswandono, and Dini Kesuma. "Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-diabetic Candidate." Molekul 15, no. 2 (2020): 88. http://dx.doi.org/10.20884/1.jm.2020.15.2.579.

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Aldose reductase is an enzyme that catalyzes one of the steps in the sorbitol (polyol) pathway that is responsible for fructose formation from glucose. In diabetes, aldose reductase activity increases as the glucose concentration increases. The purpose of this research was to identify and develop the use of artemisinin as an anti-diabetic candidate through in silico studies, including reverse docking, receptor analysis, molecular docking, drug scan, absorption, and distributions and toxicity prediction of artemisinin. Based on the results, we conclude that artemisinin can be used as an anti-di

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Rozprawy doktorskie na temat "Reverse docking"

Bologna, Fabio <1992&gt. "Development of reverse docking protocols for virtual screening in nanomedicine." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2021. http://amsdottorato.unibo.it/9932/1/bologna_fabio_tesi.pdf.

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One of the first computational chemistry tools that have been used in pharmaceutical research is molecular docking, which infers the interaction between two molecules, usually a small active compound and a receptor, on the basis of their 3D structures. During my three years of PhD studies I worked mainly on re-purposing molecular docking tools to investigate the interactions between a single molecule of interest and a collection of proteins of pharmacological interest. Since this process is essentially the inverse of what is usually done in pharmaceutical research, the technique is called reve

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COLUCCIA, Antonio. "Indolyl Aryl Sulfones, HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: Docking and 3-D QSAR studies." Doctoral thesis, La Sapienza, 2008. http://hdl.handle.net/11573/917519.

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Nervall, Martin. "Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8338.

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Cordonnier, Julien. "Toxoplasma gondii : identification par docking inverse sur des cibles moléculaires de composés actifs issus de ressources naturelles." Electronic Thesis or Diss., Reims, 2024. http://www.theses.fr/2024REIMS001.

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Les écorces d’arbres, co-produit de la sylviculture, constituent une source abondante et durable de substances naturelles. Toxoplasma gondii est le parasite responsable de la toxoplasmose, présentant une menace chez les fœtus, les nouveau-nés et les personnes immunodéprimées. Les thérapies actuelles, limitées et mal tolérées, font désormais face à des phénomènes de chimiorésistance. Ce travail de thèse a pour but d’explorer l’espace chimique associé aux écorces d’essences champardennaises, et les cibles protéiques essentielles à T. gondii. Une première évaluation in silico par docking inverse

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Han, Chia-Jung, and 韓佳榮. "The optimal model of supply chain with reverse logistics under vendor managed inventory and cross-docking." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/09882127951008827449.

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碩士 中原大學 工業與系統工程研究所 100 To reduce the waste of resources, the concept of reusing return products in the market has been employed, and such reverse logistics activities have been extended to supply chain system. However, using the reverse logistics activities need to consider both return products and remanufactured products, that makes supply chain management become complex and uncertain. Therefore, this study used the coordination mechanism of Vendor Managed Inventory (VMI) which can coordinate supply chain and reduce bullwhip effect to decrease the loss caused by reverse logistics.

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Chao, Ken-Han, and 趙根漢. "The Simulation Design and Analysis of the Integrated Cross-Docking in Forward and Reverse Logistics: Using the Urban Consolidation Centre as an Example." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/z2q3gn.

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碩士 國立中興大學 企業管理學系所 101 The study tries to set an Urban Consolidation Centre in the suburban area that combines forward logistics and reverse logistics by cross-docking, which helps firms take their Extended Producer Responsibility（EPR）while increasing the efficiency in logistics system. We figure out some cross-docking facilities and strategies, and then compare the strategies’ performances by system simulation; we also test the effects of arrival rates of trucks, loads in trucks, and the process orders of loads on performances. The results show that in forward logistics, the stra

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Tambani, Tshifhiwa. "Overexpression and structure-function characterization of HIV-1 Subtype C. reverse transcriptase and protease." Thesis, 2019. http://hdl.handle.net/11602/1423.

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PhD (Microbiology) Department of Microbiology High genetic diversity is a major contributory factor in the development of drug resistance, in addition to challenges in diagnosis and treatment monitoring in the therapeutics of human immunodeficiency virus (HIV) .Within the wide HIV-1 diversity, differences in mutational frequency, disease progression, drug response and transmission amongst HIV-1 subtypes have been shown. In spite HIV-1 subtype C (HIV-1C) being the most prevalent variant globally, none of the available drugs nor screening assays for inhibitory molecules have been deve

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Części książek na temat "Reverse docking"

Ruiz-Moreno, Angel Jonathan, Alexander Dömling, and Marco Antonio Velasco-Velázquez. "Reverse Docking for the Identification of Molecular Targets of Anticancer Compounds." In Methods in Molecular Biology. Springer US, 2020. http://dx.doi.org/10.1007/978-1-0716-0759-6_4.

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Gosar, V. V., M. Alirezaei, I. J. M. Besselink, and H. Nijmeijer. "Performance-Aware Control Design for Reverse Docking of Tractor Semi-trailer Combinations." In Lecture Notes in Mechanical Engineering. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-66968-2_73.

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Gunawan, Aldy, Audrey Tedja Widjaja, Pieter Vansteenwegen, and Vincent F. Yu. "Vehicle Routing Problem with Reverse Cross-Docking: An Adaptive Large Neighborhood Search Algorithm." In Lecture Notes in Computer Science. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-59747-4_11.

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Unissa, Ameeruddin Nusrath, and Luke Elizabeth Hanna. "Computational Analysis of Reverse Transcriptase Resistance to Inhibitors in HIV-1." In Big Data Analytics in HIV/AIDS Research. IGI Global, 2018. http://dx.doi.org/10.4018/978-1-5225-3203-3.ch001.

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Reverse transcriptase (RT) is a vital enzyme in the process of transcription of HIV-1. The nucleoside analogues of RT inhibitors (NRTIs) act by substrate competition and chain termination as they resemble a nucleotide. To understand the basis of RT resistance in HIV-1, in this chapter, one of the clinically essential mutants Q151M of RT which exhibits multi-resistance to many NRTIs was modeled and docked with NRTIs in comparison to wild type (WT). The results of docking indicate that the WT showed high affinity with all inhibitors compared to the mutant (MT). It can be suggested that the high

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"Docking-Based Scoring Parameters Based QSAR Modeling on a Dataset of Bisphenylbenzimidazole as Non-Nucleoside Reverse Transcriptase Inhibitor." In Chemometrics Applications and Research. Apple Academic Press, 2016. http://dx.doi.org/10.1201/b19853-18.

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Molina-Gallardo, Axel R., Yesica R. Cruz-Martínez, Julieta Orozco-Martínez, Israel Valencia Quiroz, and C. Tzasna Hernández-Delgado. "The Roles of Farnesol and Farnesene in Curtailing Antibiotic Resistance." In Biotechnology and Drug Development for Targeting Human Diseases. BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815223163124090005.

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In the extensive domain of “biotechnology and drug development for targeting human diseases”, essential oils have long been revered for their therapeutic potential. Among these, farnesol and farnesene stand out due to their pharmacological attributes. As the challenge of antibiotic resistance intensifies, the scientific community is increasingly exploring the potential of these traditional remedies. Using the KirbyBauer agar diffusion method, a qualitative assessment was conducted on two grampositive and two gram-negative bacterial strains. The broth microdilution technique further determined

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Streszczenia konferencji na temat "Reverse docking"

Ji, Yeye. "Application of reverse docking in traditional Chinese medicine research." In International Conference on Biological Engineering and Medical Science (ICBIOMed2022), edited by Gary Royle and Steven M. Lipkin. SPIE, 2023. http://dx.doi.org/10.1117/12.2669488.

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Alargić, Aleksa P., Bojan D. Levovnik, and Miloš M. Svirčev. "Workflow automation of high-throughput inverse docking using Pharmmapper." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.678a.

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In this paper, we present a novel, modular script Pharmmapper-Mass-Docker for the inverse docking workflow automation based on the pharmacophore screening results obtained on the Pharmmapper server. Pharmmapper-Mass-Docker streamlines download, manipulation, and entire inverse docking of the Pharmmapper results, encompassing essential steps like ligand/gridbox/binding site coordinate extraction (via centroid generation) and obtaining the output data ready for further comprehensive data analysis. By automating the entire inverse docking procedure, our modular script potentially enhances data ma

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Gunawan, Aldy, Audrey Tedja Widjaja, Pieter Vansteenwegen, and Vincent F. Yu. "Vehicle Routing Problem with Forward and Reverse Cross-Docking: Formulation and Matheuristic Approach." In 2021 IEEE 17th International Conference on Automation Science and Engineering (CASE). IEEE, 2021. http://dx.doi.org/10.1109/case49439.2021.9551486.

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Monteiro, Alex, Marcus Scotti, and Luciana Scotti. "MOLECULAR DOCKING OF FRUCTOSE-DERIVED NUCLEOSIDE ANALOGS AGAINST REVERSE TRANSCRIPTASE OF HIV-1." In MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition. MDPI, 2019. http://dx.doi.org/10.3390/mol2net-05-06178.

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Ye, Li, Shuangxi Gu, Cheng Qian, and Xiulian Ju. "3D-QASR and molecular docking study of diarylpyrimidines as HIV-1 reverse transcriptase." In International conference on Human Health and Medical Engineering. WIT Press, 2014. http://dx.doi.org/10.2495/hhme131032.

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Zhang, Zhihong. "Value Study on the Application of Cross Docking Strategy in Recall Reverse Logistics." In International Academic Workshop on Social Science (IAW-SC-13). Atlantis Press, 2013. http://dx.doi.org/10.2991/iaw-sc.2013.30.

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Widjaja, Audrey Tedja, Aldy Gunawan, Panca Jodiawan, and Vincent F. Yu. "Incorporating a Reverse Logistics Scheme in a Vehicle Routing Problem with Cross-Docking Network: A Modelling Approach." In 2020 IEEE 7th International Conference on Industrial Engineering and Applications (ICIEA). IEEE, 2020. http://dx.doi.org/10.1109/iciea49774.2020.9101972.

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Monteiro, Alex, Isadora Luna, Marcus Scotti, and Luciana Scotti. "In silico analysis of cytotoxicity, rate of absorption and molecular docking of natural products against protease, integrase and HIV-1 reverse transcriptase." In MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition. MDPI, 2018. http://dx.doi.org/10.3390/mol2net-04-05539.

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Renault, J.-H., P. Darme, J. Cordonnier, et al. "Short Lecture “Combination of high-throughput reversed docking and 13C NMR-based chemical profiling for new antimicrobial compounds and potential biological target identification”." In GA – 70th Annual Meeting 2022. Georg Thieme Verlag KG, 2022. http://dx.doi.org/10.1055/s-0042-1758981.

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RUIZ AGUILAR, JUAN JESÚS, IGNACIO J. TURIAS, MAR CERBÁN, MARÍA JOSÉ GONZÁLEZ, and ÁNGEL PULIDO. "Time analysis of the containerized cargo flow in the logistic chain using simulation tools: the case of the Port of Seville (Spain)." In CIT2016. Congreso de Ingeniería del Transporte. Universitat Politècnica València, 2016. http://dx.doi.org/10.4995/cit2016.2016.3083.

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The logistic chain that connects the capital of Spain (Madrid) with the Canary Islands has the Port of Seville as the port node. This port node makes possible to switch from one transport mode (railway) to another (maritime) at the container terminal of the port. Some constraints, such as the operational time window that restricts the freight train access into the port in a certain time-slot or the need of the reversal of the train before entering into port, lead to generate important time delays in the intermodal chain. A time analysis of the process is necessary in order to check the critica

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