Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2.

ABSTRACT: Several derivatives of benzoic acid and semisynthetic alkyl gallates were investigated by an in silico approach to evaluate their potential antiviral activity against SARS-CoV-2 main protease. Molecular docking studies were used to predict their binding affinity and interactions with amino acids residues from the active binding site of SARS-CoV-2 main protease, compared to boceprevir. Deep structural insights and quantum chemical reactivity analysis according to Koopmans' theorem, as a result of density functional theory (DFT) computations, are reported. Additionally, drug-likeness assessment in terms of Lipinski's and Weber's rules for pharmaceutical candidates, is provided. The outcomes of docking and key molecular descriptors and properties were forward analyzed by the statistical appro

SUBMITTER: Stefaniu A 

PROVIDER: S-EPMC7770597 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature