EXPLORING THE ANTIMICROBIAL POTENTIAL OF 3,5-DI-O-METHYL-8-PRENYLAFZELECHIN-4Β-OL: AN IN-SILICO APPROACH

Abstract

The increasing threat of antimicrobial resistance has become a global health concern necessitating to explore novel antimicrobial compounds. As a part of efforts to curb antimicrobial resistance, the study is designed to investigate the antimicrobial potential of flavonoid compound 3,5-Di-O-Methyl-8-Prenylafzelechin-4β-ol (DMP) by in-silico approach. To access antimicrobial potential of DMP, molecular docking study of the compound was performed using Autodock Vina to determine its binding affinity and interaction with microbial DNA gyrase used as target protein. Pharmacokinetic and toxicity properties of the compound were evaluated by pkCSM while drug likeness was confirmed by online webtool SwissADME. The binding affinity of the compound was found to be -7.1 kcal/mol against DNA gyrase of Staphylococcus aureus, indicating its potential to interfere with microbial growth. The ADMET profile of DMP has shown acceptable pharmacokinetic characteristics with reasonable intestinal absorption, moderate solubility, low CNS permeability, no CYP inhibition and low toxicity. The compound has shown compliance to Lipinski rule of five revealing its potential as a drug candidate. These results revealed the antimicrobial potential of DMP and its suitability for further experimental validation. This study also emphasizes the in-silico methods as cost-effective and efficient tools for initial drug evaluation. Further validation by experimental methods is required to confirm the antimicrobial nature of the compound