Results 21 to 30 of about 26,166,385 (205)
Marine Drugs, 2021 Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo +3 more
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Discovery of YopE Inhibitors by Pharmacophore-Based Virtual Screening and Docking [PDF]
ISRN Bioinformatics, 2013 Gram-negative bacteria Yersinia secrete virulence factors that invade eukaryotic cells via type III secretion system. One particular virulence member, Yersinia outer protein E (YopE), targets Rho family of small GTPases by mimicking regulator GAP protein activity, and its secretion mainly induces cytoskeletal disruption and depolymerization of actin ...
Gizem Ozbuyukkaya +2 more
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Frontiers in Pharmacology, 2023 Introduction: SARS-CoV-2 is a novel coronavirus with highly contagious and has posed a significant threat to global public health. The main protease (Mpro) is a promising target for antiviral drugs against SARS-CoV-2.Methods: In this study, we have used ...
Renhui Dai, Hongwei Gao, Ruiling Su
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Molecules, 2021 Non-nucleosidase reverse transcriptase inhibitors (NNRTIs) are highly promising agents for use in highly effective antiretroviral therapy. We implemented a rational approach for the identification of promising NNRTIs based on the validated ligand- and ...
Deepti Mathpal +10 more
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A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors. [PDF]
PLoS ONE, 2013 Inhibition of chymase is likely to divulge therapeutic ways for the treatment of cardiovascular diseases, and fibrotic disorders. To find novel and potent chymase inhibitors and to provide a new idea for drug design, we used both ligand-based and ...
Mahreen Arooj +4 more
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Pharmacophore-based Virtual Screening: Identification of Selective Sirtuin 2 Inhibitors
Journal of Research in Pharmacy, 2023 ABSTRACT: The Class III histone deacetylases protein Sirt2 has been implicated in the pathogenesis of several agerelated diseases such as inflammation, cancer, and type II diabetes and is considered an attractive novel therapeutic target. High-quality small-molecule inhibitors of Sirt2 are vital as chemical probes for target validation and potential ...
Karaman Mayack, Berin +1 more
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On the Integration of Pharmacophore Model and Molecular Docking Method
Journal of Algorithms & Computational Technology, 2011 Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
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Acta Pharmaceutica Sinica B, 2011 A predictive pharmacophore model has been generated from a series of diverse fatty acid amide hydrolase (FAAH) inhibitors and the optimal pharmacophore model applied in virtual screening.
Dong-sheng Zhao +4 more
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Molecules, 2020 CXCL12 are small pro-inflammatory chemo-attractant cytokines that bind to a specific receptor CXCR4 with a role in angiogenesis, tumor progression, metastasis, and cell survival. Globally, cancer metastasis is a major cause of morbidity and mortality. In
Sajjad Haider +2 more
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Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets [PDF]
Acta Pharmacologica Sinica, 2009 This study was conducted to compare the efficiencies of two virtual screening approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual screening (DBVS) methods.All virtual screens were performed on two data sets of small molecules with both actives and decoys against eight structurally diverse protein targets, namely ...
Zhi, Chen +7 more
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