… of SARS 3C-like proteinase based on the structure of transmissible-gastroenteritis-virus
coronavirus … When the coordinates of SARS coronavirus 3C-like proteinase or SARS-CoV Mpro …

… of SARS-CoV-2 (+) versus SARS-CoV-2 (−) pneumonia patients. Moreover, to identify drugs
that are potential inhibitors of GRP78, we performed a structure-based virtual screen using …

… potential SARS-CoV-2 entry inhibitors using the molecular docking-based virtual screening
coupled … (Isl), were effective in inhibiting SARS-CoV-2-induced cytopathic effect and plaque …

… SARS-CoV-2 inhibitors. In this study, 3D pharmacophore structure-based virtual screening
and … and T190 of the binding pocket of M pro SARS-CoV-2. The 6 hits subjected to molecular …

… In this work, we present both the methods developed for machine learning-based high-throughput
screening and results from using our computational pipeline to find SARS-CoV-2 …

… virtual screening campaign against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-…
silico screening of large chemical libraries of potential covalent binders against the …

… Our structure-based virtual screening identified five phytocompounds that could plausibly
bind within the catalytic site of 3CLpro in SARS-CoV-2. The molecular docking and scoring …

… All top-ranked compounds obtained from our virtual screening process show an improved
ligand efficieny compared to N3 (Table 1). The ligand efficiency of CP-12 (−3.7 kcal/mol) was …

… pro by screening 1.3 billion compounds from the ZINC15 library. In the current study, we
have further screened these 1000 compounds using structure-based virtual screening utilizing …

… from Selleckchem and ChemFaces databases were screened at the catalytic site and
ISG15/Ub-S1 binding allosteric site of PLpro. The virtual screening was done using AutoDock Vina …