Molecular Docking Studies of Natural Alkaloids against SARS-CoV-2 Protease
Keywords:
SARS-CoV-2 protease inhibition, COVID-19 therapeutics, molecular docking analysis, natural plant alkaloids, antiviral phytochemicals, AutoDock Vina simulation, berberine interactions, quinine bioactivity, virtual screening tools, in-silico drug discovery, bioinformatics, pandemic drug developmentAbstract
The emergence of SARS-CoV-2, the causative agent of COVID-19, has necessitated a global scientific effort to identify novel therapeutics capable of mitigating viral replication and disease progression. One promising avenue in antiviral research is the repurposing and screening of natural phytochemicals, particularly alkaloids, known for their vast chemical diversity and bioactivity. In this study, molecular docking simulations were conducted to evaluate the inhibitory potential of twelve selected natural alkaloids—such as berberine, quinine, and harmine—against the SARS-CoV-2 main protease (M<sup>pro</sup>), a key enzyme in the viral life cycle. Using AutoDock Vina, binding affinities and interaction profiles were assessed, focusing on hydrogen bonding, van der Waals forces, and π–π stacking with catalytic residues like His41 and Cys145. Among the compounds screened, berberine demonstrated the strongest binding affinity and favorable molecular interactions. These findings indicate that certain alkaloids could serve as valuable leads for anti-COVID-19 drug development, pending experimental validation through biochemical assays and clinical trials.
