In silico molecular docking analysis of green tea bioactive compounds targeting banana bunchy top virus proteins

Abstract

Banana Bunchy Top Virus (BBTV) poses a significant threat to banana cultivation, particularly in tropical and subtropical regions, where it causes substantial yield losses. Conventional chemical control methods have proven largely ineffective, highlighting the urgent need for alternative solutions. This study investigates the antiviral potential of caffeine and catechin, two bioactive compounds found in green tea, through molecular docking with key BBTV proteins (DNA-R, DNA-U3, DNA-S, DNA-M, DNA-C, and DNA-N). The results suggest that caffeine interacts with multiple residues in BBTV proteins, forming hydrogen bonds and hydrophobic interactions, which may stabilize viral proteins and inhibit virus-host cell attachment. Some unfavorable donor-donor clashes indicate areas for optimization. Catechin, on the other hand, demonstrated broader interactions, particularly with DNA-U3, DNA-S, and DNA-C, through Pi-sigma, Pi-Alkyl, and Pi-Cation bonds, enhancing binding stability and specificity. Although some unfavorable interactions were observed in DNA-S, the overall profile indicated strong antiviral potential. The study also examined theophylline and acyclovir, which showed diverse interaction patterns, supporting their potential as antiviral agents. These findings underscore the promising antiviral properties of green tea compounds and therapeutic agents like theophylline and acyclovir, providing a foundation for the development of novel antiviral therapies for BBTV. This research highlights the value of plant-derived compounds and synthetic drugs in addressing viral infections.