Decrypting the Allosteric Network: Multi-Scale Dynamics of SARS-CoV-2 Main Protease Inhibition by Moringa oleifera Fla-vonoids

Description: This dataset contains the computational results supporting the findings of the article: "Computational and Data-Driven Insights into Moringa oleifera Metabolites as SARS-CoV-2 Main Protease Inhibitors" The repository provides the necessary data for reproducibility and includes: Molecular docking outputs and scores Ligand topology files parameterized with the GAFF force field via ACPYPE (AM1-BCC charges) Results from molecular dynamics (MD) trajectory analysis, including: MM/PBSA binding free energy calculations performed with gmx_MMPBSA Free Energy Landscapes (FEL) Root-mean-square fluctuation (RMSF) and other stability metrics Inputs and results from the Machine Learning (Random Forest) binding energy prediction workflow Scripts for analysis, plotting (e.g., FEL, DCCM), and automation All main and supplementary figures from the manuscript All structures were parameterized using GAFF via ACPYPE, with charges assigned using the AM1-BCC method in Antechamber. Each subfolder contains a dedicated README.md file with detailed explanations of the file contents, formats, and methods used for data generation. Additional scripts and raw data are available from the corresponding author upon reasonable request.