Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2
National Institute for Chemical-Pharmaceutical Research and Development, 112 Vitan Av., 031299 Bucharest, Romania
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Academic Editors: Giovanni Ribaudo and Laura Orian
Molecules 2020, 25(24), 5828; https://doi.org/10.3390/molecules25245828
Received: 15 November 2020
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Revised: 30 November 2020
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Accepted: 1 December 2020
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Published: 10 December 2020
(This article belongs to the Special Issue From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential)
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.
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Keywords:
SARS-CoV-2; benzoic acid derivatives; gallic acid; molecular docking; reactivity parameters
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MDPI and ACS Style
Stefaniu, A.; Pirvu, L.; Albu, B.; Pintilie, L. Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2. Molecules 2020, 25, 5828. https://doi.org/10.3390/molecules25245828
AMA Style
Stefaniu A, Pirvu L, Albu B, Pintilie L. Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2. Molecules. 2020; 25(24):5828. https://doi.org/10.3390/molecules25245828
Chicago/Turabian StyleStefaniu, Amalia, Lucia Pirvu, Bujor Albu, and Lucia Pintilie. 2020. "Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2" Molecules 25, no. 24: 5828. https://doi.org/10.3390/molecules25245828
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