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ABSTRACT:
SUBMITTER: Stefaniu A
PROVIDER: S-EPMC7770597 | biostudies-literature | 2020 Dec
REPOSITORIES: biostudies-literature
Stefaniu Amalia A Pirvu Lucia L Albu Bujor B Pintilie Lucia L
Molecules (Basel, Switzerland) 20201210 24
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 ...[more]