Identification of the possible molecular recognition pattern of compounds with known activity against sars-cov-2 through in silico strategies

Abstract

COVID-19 is a disease caused by the SARS-CoV-2 virus and is responsible for a pandemic that has caused more than 4.8 million deaths. Although there are already effective vaccines to control the disease, there is still a need to develop specific drugs against SARS-CoV-2. Some in vitro studies point to promising molecules for combating the virus, however, they do not clarify the molecular recognition patterns for the modulation of the biological response. Thus, the aim of this study was to identify the possible pattern of molecular recognition of previously studied inhibitors. Molecular coupling studies were carried out with the Autodock vina^© program, and the molecules with the best results were chosen for the analysis of intermolecular interactions. The interactions found in this work for the studied complexes (M-pro and hexachlorophene, Pl-pro and osajin, protein S and oxyclozanide and Nsp15 with niclosamide) coincided with results presented in the literature and, therefore, the results obtained contribute to future studies of molecular dynamics and in vivo tests for the development of therapeutic approaches to control COVID-19.