PubChem

Protein Data Bank (RCSB PDB)

Biology

chEMBL

Gene

Protein structure

Medicine

Biochemistry

Pharmacology

Protein Data Bank

DrugBank

Nursing

Computational biology

Drug discovery

In silico

Drug

Docking (animal)

Chemistry

Small molecule

Combinatorial chemistry

Stereochemistry

Journal of Biomolecular Structure and Dynamics

Coronavirus disease strain (SARS-CoV-2) was discovered in 2019, and it is spreading very fast around the world causing the disease Covid-19. Currently, more than 1.6 million individuals are infected, and several thousand are dead across the globe because of Covid-19. Here, we utilized the in-silico approaches to identify possible protease inhibitors against SARS-CoV-2. Potential compounds were screened from the CHEMBL database, ZINC database, FDA approved drugs and molecules under clinical trials. Our study is based on 6Y2F and 6W63 co-crystallized structures available in the protein data bank (PDB). Seven hundred compounds from ZINC/CHEMBL databases and fourteen hundred compounds from drug-bank were selected based on positive interactions with the reported binding site. All the selected compounds were subjected to standard-precision (SP) and extra-precision (XP) mode of docking. Generated docked poses were carefully visualized for known interactions within the binding site. Molecular mechanics-generalized bo...

Peptide-like and small-molecule inhibitors against Covid-19