Large-scale virtual screening for the discovery of SARS-CoV-2 papain-like protease (PLpro) non-covalent inhibitors
The rapid global spread of the SARS-CoV-2 virus facilitated the development of novel direct-
acting antiviral agents (DAAs). The papain-like protease (PLpro) has been proposed as one …
acting antiviral agents (DAAs). The papain-like protease (PLpro) has been proposed as one …
Continuous evaluation of ligand protein predictions: a weekly community challenge for drug docking
Docking calculations can accelerate drug discovery by predicting the bound poses of
ligands for a targeted protein. However, it is not clear which docking methods work best …
ligands for a targeted protein. However, it is not clear which docking methods work best …
Structure-based drug repositioning explains ibrutinib as VEGFR2 inhibitor
Many drugs are promiscuous and bind to multiple targets. On the one hand, these targets
may be linked to unwanted side effects, but on the other, they may achieve a combined …
may be linked to unwanted side effects, but on the other, they may achieve a combined …
Molecular docking and dynamic studies of novel phytoconstituents in an investigation of the potential inhibition of protein kinase C-beta II in diabetic neuropathy
VK Maurya, S Kumar, M Singh… - Journal of Molecular …, 2023 - pubs.thesciencein.org
Diabetic neuropathy, a debilitating complication of diabetes, necessitates innovative
therapeutic interventions targeting Protein Kinase C-beta II (PKC-beta II). This study derives …
therapeutic interventions targeting Protein Kinase C-beta II (PKC-beta II). This study derives …
The Cholesterol-Modulating Effect of the New Herbal Medicinal Recipe from Yellow Vine (Coscinium fenestratum (Goetgh.)), Ginger (Zingiber officinale Roscoe.), and Safflower …
PCSK9 is a promising target for developing novel cholesterol-lowering drugs. We developed
a recipe that combined molecular docking, GC-MS/MS, and real-time PCR to identify …
a recipe that combined molecular docking, GC-MS/MS, and real-time PCR to identify …
A systematic pipeline of protein structure selection for computer‐aided drug discovery: A case study on T790M/L858R mutant EGFR structures
Virtual screening (VS) is a routine method to evaluate chemical libraries for lead
identification. Therefore, the selection of appropriate protein structures for VS is an essential …
identification. Therefore, the selection of appropriate protein structures for VS is an essential …
Discovery of a potent angiotensin converting enzyme inhibitor via virtual screening
Z Ke, Z Su, X Zhang, Z Cao, Y Ding, L Cao… - Bioorganic & Medicinal …, 2017 - Elsevier
Prompted by the prominent role of angiotensin converting enzyme (ACE) in hypertension,
heart failures, myocardial infarction and diabetic nephropathy, we have attempted to …
heart failures, myocardial infarction and diabetic nephropathy, we have attempted to …
[PDF][PDF] Cross-docking study of flavonoids against tyrosinase enzymes using PyRx 0.8 virtual screening tool
U Ounthaisong, P Tangyuenyongwatana - TJPS, 2017 - researchgate.net
Protein-ligand docking is an essential tool in studying and understanding of protein-ligand
interaction. 1 Docking is used to predict protein-ligand binding mode and affinity. 2 There …
interaction. 1 Docking is used to predict protein-ligand binding mode and affinity. 2 There …
RDPSOVina: the random drift particle swarm optimization for protein–ligand docking
Protein–ligand docking is of great importance to drug design, since it can predict the binding
affinity between ligand and protein, and guide the synthesis direction of the lead …
affinity between ligand and protein, and guide the synthesis direction of the lead …
[HTML][HTML] Rational Approach to New Chemical Entities with Antiproliferative Activity on Ab1 Tyrosine Kinase Encoded by the BCR-ABL Gene: An Hierarchical …
VHS Sanches, CC Lobato, LB Silva, IVF Dos Santos… - Pharmaceuticals, 2024 - mdpi.com
Background: This study began with a search in three databases, totaling six libraries
(ChemBridge-DIVERSet, ChemBridge-DIVERSet-EXP, Zinc_Drug Database …
(ChemBridge-DIVERSet, ChemBridge-DIVERSet-EXP, Zinc_Drug Database …