Computational investigation of potent inhibitors against SARS-CoV-2 2'-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and binding free energy calculations.

ABSTRACT: The Coronavirus Disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection, has created unprecedented public health and economic crises around the world. SARS-CoV-2 2'-O-methyltransferase (nsp16) adds a "cap" to viral RNA to maintain the stability of viral RNA, and inhibition of nsp16 activity may reduce viral proliferation, making this protein an attractive drug target. Here, we report the identification of several small molecule inhibitors of nsp16 by virtual screening. First, the nsp16-sinefungin complex (PDB ID: 6WKQ) was selected from the protein data bank. Asp6912, Cys6913, Asp6897 and Asp6928 were determined to be the key amino acids for sinefungin binding in the crystal structure of nsp16-sinefungin complex by molecular dynamics si

SUBMITTER: Shi L 

PROVIDER: S-EPMC9385381 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature