In Silico Screening of Phytochemical Efficacy Against Antimicrobial Resistance Proteins via Molecular Docking

Antimicrobial Resistance (AMR) is increasingly recognized as a major global health threat due to its persistent and widespread impact. Phytochemicals have emerged as potential candidates in the fight against antibiotic resistant bacteria due to their reported antimicrobial properties. In this study, an in silico molecular docking method using AutoDock was performed to evaluate the binding affinities and interaction profiles of a selected set of phytochemicals against key bacterial target proteins associated with AMR. The compounds of quercetin, epigallocatechin gallate (EGCG), kaempferol, berberine, curcumin, and allicin were docked against the efflux pumps TetB and EmrD. Docking analysis was performed based on binding energy scores, with more negative binding energies (kcal/mol) indicating stronger predicted binding interactions for proteins associated with AMR. The docking results consistently identified quercetin as exhibiting the highest binding affinity towards TetB. These findings suggest that quercetin and other selected phytochemicals demonstrate potential interactions with AMR-associated proteins in silico, without experimental validation.