A computational study of the potential bioactivity of hibiscus and garcinia acids against SARS-CoV-2

Abstract

A computational chemical study was conducted on the diastereoisomers of hibiscus acid (HA) and garcinia acid (GA), investigating their docking capabilities with the main protease (6LU7) of SARS-CoV-2. Electrostatic potential mappings unveiled negative charges associated with the carboxyl and hydroxyl groups positioned at C-2 and C-3 for both hibiscus and garcinia acids. However, the presence of more negative potentials around C-2 and C-3 of hibiscus acid, compared to garcinia acid, suggests that substituents in the (2S,3R) configuration possess a stronger electron-attracting capacity than those in the (2S,3S) configuration. Molecular docking studies indicated that both hibiscus acid and garcinia acid bind to the main protease through the catalytic pocket. Nonetheless, molecular dynamics simulations revealed that only HA remained bound to the active site for 100 ns with an RMSD of less than 1 Å, whereas GA dissociated from the complex within the initial 16 ns. These findings illuminate the differential binding behaviors of the two compounds, with implications for potential therapeutic interventions against SARS-CoV-2. These findings shed light on the differential binding behaviors of the two compounds, holding implications for potential therapeutic interventions against SARS-CoV-2.