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

Molecules. 2020 Dec 10;25(24):5828. doi: 10.3390/molecules25245828.


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 approach of principal component analysis (PCA) to identify the degree of their correlation. The obtained results suggest two promising candidates for future drug development to fight against the coronavirus infection.

Keywords: SARS-CoV-2; benzoic acid derivatives; gallic acid; molecular docking; reactivity parameters.

MeSH terms

  • Benzoates / chemistry*
  • Coronavirus 3C Proteases* / antagonists & inhibitors
  • Coronavirus 3C Proteases* / chemistry
  • Cysteine Proteinase Inhibitors / chemistry*
  • Molecular Docking Simulation*
  • Molecular Dynamics Simulation*
  • SARS-CoV-2 / enzymology*


  • Benzoates
  • Cysteine Proteinase Inhibitors
  • 3C-like protease, SARS coronavirus
  • Coronavirus 3C Proteases