Targeting SARS-CoV-2 Main Protease with Moringa oleifera Metabolites: Dataset for Integrated In Silico and In Vitro Study

This dataset supports the article:“Targeting SARS-CoV-2 Main Protease with Moringa oleifera Metabolites: An Integrated In Silico and In Vitro Study” It includes molecular docking outputs, ligand parameterization files, molecular dynamics (MD) analysis results (from both first cluster and full trajectories), free energy landscape data, and selected scripts. Figures from the manuscript and supporting analyses are also provided. All structures were parameterized using GAFF via ACPYPE, with charges derived using AM1-BCC in Antechamber. Binding free energies were calculated using gmx_MMPBSA. Each subfolder contains a dedicated README.md explaining file contents and data generation methods. Scripts and additional raw data are available from the corresponding author.