Computational Workflow for Antimicrobial Evaluation of Alpinia manii Compounds

This repository contains the computational workflow and supporting data for the structure-based evaluation of phytochemical constituents identified from Alpinia manii rhizome for potential antimicrobial activity. A total of 18 compounds identified from the GC–MS chemical profile were evaluated using molecular docking against four bacterial protein targets: DNA gyrase B (PDB: 4KFG), tyrosyl-tRNA synthetase (PDB: 1JIJ), sortase A (PDB: 1T2P), and the AcrB multidrug efflux transporter (PDB: 4DX5). The repository contains the receptor and ligand preparation files, docking configurations, validation/redocking files, docking outputs and logs, interaction-analysis scripts and results, and the complete 18 × 4 docking matrix. Based on the integrated docking and antimicrobial-activity findings, eight compounds were included in the primary experimental panel: γ-elemene (C06), α-bergamotene (C07), β-bisabolene (C08), β-selinene (C10), limonene-6-ol pivalate (C11), β-sesquiphellandrene (C12), 4-chromanol (C14), and 3,5-bis-tert-butylphenol (C18). The repository also contains the ADMETLab 3.0 input and output data for these eight compounds, supporting physicochemical, absorption, distribution, metabolism, and toxicity assessment. The computational workflow was implemented using AutoDock Vina together with receptor/ligand preparation and analysis scripts. The purpose of this repository is to provide transparent and reproducible computational materials supporting the study and to facilitate independent examination and reuse of the workflow and data. Docking scores and ADMET predictions are computational outputs and should not be interpreted as experimental measurements of binding affinity, pharmacokinetics, toxicity, or antimicrobial efficacy.