DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market‑Available Drugs against SARS‑CoV‑2

A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well the molecular affinity for main protease severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2). The were submitted density functional theory calculations optimize structures predict binding preferences. optimized geometries used in docking simulations. In study, receiver considered rigid flexible. Lamarckian genetic algorithm with global search Pseudo-Solis Wets local adopted docking. Absorption, distribution, metabolism, excretion toxicological properties obtained from Pre-ADMET online server. this series, antiviral atazanavir showed potential inhibit SARS‑CoV‑2, based on free energy, inhibition constant, interactions its favorable properties. Therefore, we recommend carrying out further studies vitro tests subsequent clinical analyze effectiveness treatment SARS‑CoV‑2.