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.
【저자키워드】 SARS-CoV-2, molecular docking, gallic acid, benzoic acid derivatives, reactivity parameters, 【초록키워드】 Coronavirus infection, docking, antiviral activity, outcome, SARS-CoV-2 main protease, principal component analysis, binding affinity, drug-likeness, binding site, molecular, correlation, predict, Amino acid, Interaction, Analysis, PCA, gallate, Candidates, in silico Approach, Molecular docking study, residue, candidate, derivative, approach, deep, statistical, analyzed, identify, evaluate, reported, investigated, provided, functional, were used, reactivity, 【제목키워드】 acid, derivative,