Open AccessDFT, Molecular Docking, and ADME/Tox Screening Investigations of Market‑Available Drugs against SARS‑CoV‑2
Author(s) -
Joabe Lima Araújo,
Lucas Aires de Sousa,
Alessandro O. Sousa,
Ruan Sousa Bastos,
Gardênia Taveira Santos,
Mateus R. Lage,
Stanislav R. Stoyanov,
Ionara Nayana Gomes Passos,
Ricardo Bentes Azevedo,
Jefferson Almeida Rocha
Publication year - 2021
Publication title -
journal of the brazilian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.337
H-Index - 70
eISSN - 1678-4790
pISSN - 0103-5053
DOI - 10.21577/0103-5053.20210061
Subject(s) - adme , docking (animal) , virtual screening , atazanavir , chemistry , computational biology , covid-19 , pharmacology , protease , in vitro , combinatorial chemistry , computational chemistry , molecular dynamics , enzyme , biochemistry , virology , biology , human immunodeficiency virus (hiv) , medicine , antiretroviral therapy , nursing , disease , pathology , viral load , infectious disease (medical specialty)
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized geometries were used in molecular docking simulations. In the docking study, the receiver was considered rigid and the drugs flexible. The Lamarckian genetic algorithm with global search and Pseudo-Solis and Wets with local search were adopted for docking. Absorption, distribution, metabolism, excretion and toxicological properties were obtained from the Pre-ADMET online server. In this series, the antiviral atazanavir showed the potential to inhibit the main protease of SARS‑CoV‑2, based on the free binding energy, inhibition constant, binding interactions and its favorable pharmacological properties. Therefore, we recommend carrying out further studies with in vitro tests and subsequent clinical tests to analyze its effectiveness in the treatment of SARS‑CoV‑2.