Discovery of a new SARS-CoV-2 Mpro inhibitor from a natural product and natural product-like compound database using in silico and in vitro studies.

Identification of potential SARS-CoV-2 Mpro inhibitors from a Thai natural product database via interaction fingerprint-based virtual screening

It is revealed that the S2 binding site serves as a key region to anchor most non-covalent inhibitors of SARS-CoV-2 Mpro, which is a promising target for coronavirus disease 2019 (COVID-19) therapy.

Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches

The findings suggest that Lig-1, followed by Lig-3, may serve as promising computational lead compounds targeting SARS-CoV-2 MPro, representing promising candidates for further experimental validation.

Uncovering potent natural products against Sars-Cov-2 main protease using structure-based virtual screening and simulation studies

Natural Metabolites from Clinacanthus nutans as Promising SARS-CoV-2 Main Protease Inhibitors: Insights from Molecular Docking and Dynamics Simulations

Overall, vitexin shows promising binding characteristics as a natural compound targeting Mpro, but it does not surpass the native ligand in terms of overall binding stability, warranting further optimization and experimental validation.

Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibition via putative nsp13 open-state trapping

The phenoxypropanol (PP) and bipiperidine (BPP) series stood out as the most promising SARS-CoV-2 antivirals, with integrated analysis of structure–activity relationships, physicochemical parameters, metabolic stability, and interdomain dynamics delineated structural optimization paths for both series.

Integrating in vitro and in silico correlation of thiazole-based carboxamide derivatives as promising SARS-CoV-2 papain-like protease inhibitors: a versatile approach for COVID-19 therapy

Abstract A new series of thiazole-based carboxamide derivatives (5–12) was designed, synthesized with structural elucidation performed using standard spectroscopic techniques including NMR and HRMS. The synthesized compounds were evaluated for their inhibitory activity against SARS-CoV-2 papain-like protease (PLpro) an...