Receptor-Based Pharmacophore Modeling in the Search for Natural Products for COVID-19 M^pro.

ABSTRACT: Considering the urgency of the COVID-19 pandemic, we developed a receptor-based pharmacophore model for identifying FDA-approved drugs and hits from natural products. The COVID-19 main protease (M^pro) was selected for the development of the pharmacophore model. The model consisted of a hydrogen bond acceptor, donor, and hydrophobic features. These features demonstrated good corroboration with a previously reported model that was used to validate the present model, showing an RMSD value of 0.32. The virtual screening was carried out using the ZINC database. A set of 208,000 hits was extracted and filtered using the ligand pharmacophore mapping, applying the lead-like properties. Lipinski's filter and the fit value filter were used to minimize hits to the top 2000. Simultaneous do

SUBMITTER: Saeed M 

PROVIDER: S-EPMC8000608 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature