Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling

Chem Phys. 2023 Sep 1;573:111995. doi: 10.1016/j.chemphys.2023.111995. Epub 2023 Jun 14.ABSTRACTAmong the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. We have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of the virus. Additionally, we also found that certain signature residues on the RBM region commonly bind to each of these inhibitors. Thus, our study not only gives information on the chemical compounds, but also residues on the proteins which could be targeted for future drug and vaccine development studies.PMID:37342284 | PMC:PMC10265933 | DOI:10.1016/j.chemphys.2023.111995

Source: Chemical Physics - June 21, 2023 Category: Chemistry Authors: Nabanita Mandal Soumya Lipsa Rath Source Type: news