Unveiling the Therapeutic Potential of Camellia sinensis Phytochemicals: A Computational Exploration of Ligand-Protein Interactions in Oral Biofilm Inhibition
Anitha Thomas
*
Department of Microbiology, St. Francis College for Women, Begumpet, Hyderabad-500016, Telangana, India.
Nagasri Ponnala
Department of Microbiology, St. Francis College for Women, Begumpet, Hyderabad-500016, Telangana, India.
*Author to whom correspondence should be addressed.
Abstract
The rising incidence of oral biofilm-related diseases, such as dental caries and periodontal infections, necessitates innovative therapeutic strategies. This research computational techniques to explore the interactions between phytochemicals derived from Camellia sinensis (Green tea) and key proteins involved in oral biofilm formation. The study molecular docking to assess the binding affinities of six prominent phytochemicals. Epigallocatechin Gallate (EGCG), Catechin, Epicatechin Gallate (ECG), Epicatechin (EC), Quercetin, and Kaempferol against five critical target proteins LuxS, SpaP, FruA, GtfB, and ComD. Results indicate that EGCG and Quercetin demonstrate the highest binding affinities across multiple proteins, suggesting their potential as potent inhibitors of biofilm formation. Additionally, multi-ligand docking studies reveal enhanced inhibitory effects when these phytochemicals are combined, with the EGCG and Quercetin combination showing extreme potential against SpaP. These findings offer valuable insights into the molecular mechanisms of biofilm inhibition, highlighting the promise of green tea phytochemicals in developing targeted therapeutics for managing oral biofilm-related diseases.
Keywords: LuxS quorum sensing system, extracellular polysaccharide, oral biofilm formation, computational methodologies, natural antimicrobial agents, molecular docking, biofilm inhibition, protein-ligand interactions, multi-ligand docking, structure-based drug design, in-silico analysis