Hakutulokset - "molecular dynamics"

The Effect of Various Poly (<i>N</i>-vinylpyrrolidone) (PVP) Polymers on the Crystallization of Flutamide Tekijä Dawid Heczko, Barbara Hachuła, Paulina Maksym, Kamil Kamiński, Andrzej Zięba, Luiza Orszulak, Marian Paluch, Ewa Kamińska

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Spiro heterocycles bearing piperidine moiety as potential scaffold for antileishmanial activity: synthesis, biological evaluation, and in silico studies Tekijä Mounir A. A. Mohamed, Asmaa M. Kadry, Salma A. Bekhit, Mohammed A. S. Abourehab, Kikuko Amagase, Tamer M. Ibrahim, Ahmed M. M. El-Saghier, Adnan A. Bekhit

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Mechanism of allosteric activation of SIRT6 revealed by the action of rationally designed activators Tekijä Shaoyong Lu, Yingyi Chen, Jiacheng Wei, Mingzhu Zhao, Duan Ni, Xinheng He, Jian Zhang

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N-monoarylacetothioureas as potent urease inhibitors: synthesis, SAR, and biological evaluation Tekijä Wei-Yi Li, Wei-Wei Ni, Ya-Xi Ye, Hai-Lian Fang, Xing-Ming Pan, Jie-Ling He, Tian-Li Zhou, Juan Yi, Shan-Shan Liu, Mi Zhou, Zhu-Ping Xiao, Hai-Liang Zhu

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In Silico Exploration of Novel EGFR Kinase Mutant-Selective Inhibitors Using a Hybrid Computational Approach Tekijä Md Ali Asif Noor, Md Mazedul Haq, Md Arifur Rahman Chowdhury, Hilal Tayara, HyunJoo Shim, Kil To Chong

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Computational Design of Novel Tau-Tubulin Kinase 1 Inhibitors for Neurodegenerative Diseases Tekijä Shahzaib Ahamad, Iqbal Taliy Junaid, Dinesh Gupta

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Predicting and designing therapeutics against the Nipah virus. Tekijä Neeladri Sen, Tejashree Rajaram Kanitkar, Ankit Animesh Roy, Neelesh Soni, Kaustubh Amritkar, Shreyas Supekar, Sanjana Nair, Gulzar Singh, M S Madhusudhan

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Micro-simulation insights into the functional and mechanistic understanding of glycyrrhizin against asthma Tekijä Jian-Hong Qi, Dong-Chuan Xu, Xiao-Long Wang, Xiao-Long Wang, Xiao-Long Wang, Ding-Yuan Cai, Yi Wang, Wei Zhou

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Does skin permeation kinetics influence efficacy of topical dermal drug delivery system?: Assessment, prediction, utilization, and integration of chitosan biomacromolecule for augm... Tekijä Akshaya Iyer, Vaskuri G. S. Sainaga Jyothi, Aashruti Agrawal, Dharmendra Kumar Khatri, Saurabh Srivastava, Shashi Bala Singh, Jitender Madan

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Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors Tekijä Jingyu Zhu, Yuanqing Wu, Man Wang, Kan Li, Lei Xu, Yun Chen, Yanfei Cai, Jian Jin

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Molecular docking and dynamic simulations study for repurposing of multitarget coumarins against SARS-CoV-2 main protease, papain-like protease and RNA-dependent RNA polymerase Tekijä Mai E. Shoman, Amer Ali Abd El-Hafeez, Moteb Khobrani, Abdullah A. Assiri, Sultan S. Al Thagfan, Eman M. Othman, Ahmed R. N. Ibrahim

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The Molecular Mechanisms of Anesthetic Action: Updates and Cutting Edge Developments from the Field of Molecular Modeling Tekijä Edward J. Bertaccini

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Live Cell in Vitro and in Vivo Imaging Applications: Accelerating Drug Discovery Tekijä Neil O Carragher, Valerie G Brunton, Alan Serrels, Kurt I Anderson, Marta Canel, Paul Timpson, Ewan J McGhee, Beverley Isherwood

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Identification of key structural features of phosphate and thiophosphate tricyclic coumarin analogs as STS inhibitors Tekijä Srimathi Radha, K. Kathiravan Muthu

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Distinction between 2'- and 3'-Phosphate Isomers of a Fluorescent NADPH Analogue Led to Strong Inhibition of Cancer Cells Migration Tekijä Raoul Manuel, Michelle de Souza Lima, Sébastien Dilly, Sylvain Daunay, Patricia Abbe, Elodie Pramil, Stéphanie Solier, Fabienne Guillaumond, Sarah-Simha Tubiana, Alexandre Escargueil, João Antonio Pêgas Henriques, Nathalie Ferrand, Irène Erdelmeier, Jean-Luc Boucher, Gildas Bertho, Israel Agranat, Stéphane Rocchi, Michèle Sabbah, Anny Slama Schwok

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Synthesis, activity, and docking study of phenylthiazole acids as potential agonists of PPAR&gamma; Tekijä Ma L, Wang T, Shi M, Ye H

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Lead drug discovery from imidazolinone derivatives with Aurora kinase inhibitors Tekijä Bathula Sivakumar, Ilango Kaliappan

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Synthesis, biological evaluation, and molecular modelling studies of potent human neutrophil elastase (HNE) inhibitors Tekijä Maria Paola Giovannoni, Igor A. Schepetkin, Mark T. Quinn, Niccolò Cantini, Letizia Crocetti, Gabriella Guerrini, Antonella Iacovone, Paola Paoli, Patrizia Rossi, Gianluca Bartolucci, Marta Menicatti, Claudia Vergelli

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Identification of imidazo[4,5-c]pyridin-2-one derivatives as novel Src family kinase inhibitors against glioblastoma Tekijä Lishun Zhang, Zichao Yang, Huiting Sang, Ying Jiang, Mingfeng Zhou, Chuan Huang, Chunhui Huang, Xiaoyun Wu, Tingting Zhang, Xingmei Zhang, Shanhe Wan, Jiajie Zhang

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In Silico Therapeutic Study: The Next Frontier in the Fight against SARS-CoV-2 and Its Variants Tekijä Calvin R. Wei, Zarrin Basharat, Godwin C. Lang'at

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