Exploring Neophytadiene from Ampelocissus araneosa: A Molecular Docking Approach to Inhibit Biofilm Formation in Staphylococcus aureus

Abstract

Background: The urgent need to combat antimicrobial resistance and biofilm production has prompted the exploration of alternative remedies, such as plant extracts, as viable substitutes for antibiotics.
 Aim: This study aims to assess the phytocompound from A. araneosa and elucidate its inhibitory mechanisms against biofilm formation by S. aureus through molecular docking techniques.
 Methodology: Plant material collection and extract preparation were conducted, followed by GCMS analysis of A. araneosa and protein modeling of Biofilm_IcaR from S. aureus. Drug 3D prediction and drug docking studies were performed using Neophytadiene and Metronidazole, with the Patch Dock server for the exploration of molecular interactions between the compounds and protein targets.
 Results and Implications: The study identified bioactive compounds from A. araneosa, including neophytadiene, 3-eicosyne, phytol, and stigmasterol, known for their robust antimicrobial properties. Molecular docking studies demonstrated that neophytadiene exhibited a higher binding affinity to the Biofilm_IcaR protein compared to the control drug, Metronidazole, suggesting its efficacy as an inhibitor. These findings provide molecular insights into the potential of neophytadiene as a therapeutic agent against biofilm-producing S. aureus, with implications for the development of novel antimicrobial treatments.