Antiviral and Antimicrobial Activities of Nineteen Wild Medicinal Plants from Saudi Arabia: Phytochemical and Mechanistic Characterization of Horwoodia dicksoniae

Résumé fourni par la source

This dataset contains 300-ns molecular dynamics simulation data for four selected protein–phytochemical complexes: FtsZ–rutin, FtsZ–pheophorbide A, SARS-CoV-2 Mpro–kaempferol-3-O-rutinoside, and SARS-CoV-2 NSP13–rutin. The files include representative structures, topology and MD input files, reduced trajectories, RMSD/RMSF/Rg/SASA analyses, protein–ligand interaction data, PCA/FEL results, residue-distance analyses, MM-GBSA/MM-PBSA results, and analysis scripts. The dataset supports reproducibility and mechanistic interpretation of the computational study.