In Vitro Binding Inhibition and Molecular Docking Analysis of Baicalein, Scutellarein, and Gallic Acid against SARS-CoV-2 RBD–ACE2 Interaction

Information from the abstract

This study developed and optimized an RBD–ACE2 binding immunoassay as a preliminary screening platform for evaluating phytochemical-mediated interference with the interaction between the receptor-binding domain (RBD) of SARS-CoV-2 and the human angiotensin-converting enzyme 2 (ACE2) receptor. Although the selected compounds are well-reported bioactive phytochemicals, the novelty of this work lies in integrating an optimized immunoassay-based screening approach with D-optimal mixture design and molecular docking to evaluate both individual and combined effects on RBD–ACE2 binding. The immunoassay was applied to screen phytochemicals, including flavonoids, polyphenols, and terpenoids, for their RBD–ACE2 binding inhibitory activity. A D-optimal design was employed to evaluate the effects of selected candidate compounds, namely baicalein, scutellarein, and gallic acid, on the RBD–ACE2 binding inhibition model. Molecular docking analysis was further used to support possible interactions between these compounds and key residues at the RBD–ACE2 interface. The findings indicate that the optimized immunoassay, combined with mixture design and docking analysis, may provide a useful preliminary approach for screening phytochemicals that interfere with SARS-CoV-2 RBD–ACE2 binding. However, further validation using reference controls, cell-based antiviral assays, mechanistic studies, and in vivo evaluation is required before antiviral or therapeutic relevance can be established.

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Related topics: Flavonoids in Medical Research · Computational Drug Discovery Methods · Nigella sativa pharmacological applications