Integrated Machine Learning and Molecular Dynamics Approach to Identify Natural Dual Inhibitors Targeting CHIKV nsP2 and nsP4 Proteases

ADMET-Analysis.zip: Contains in silico ADMET prediction results, including pharmacokinetic and toxicity profiles of screened benzopyran derivatives. DCCM_Analysis.zip: Includes Dynamic Cross-Correlation Matrix (DCCM) data, plots, and scripts used to evaluate residue-level correlated motions during MD simulations. docking_complexes_Analysis.zip: Contains molecular docking outputs, protein–ligand complex structures, binding poses, and interaction analysis files. Energy_Decomposition_Analysis.zip: Provides per-residue energy decomposition data derived from MM/GBSA calculations, highlighting key interacting residues. Hydrogen-bond-analysis.zip: Includes hydrogen bond occupancy data, time evolution plots, and interaction profiles obtained from MD trajectories. MM-GBSA-Binding-free-energy-calculations.zip: Contains binding free energy calculations, input/output files, and scripts used for MM/GBSA analysis. Principal_Component_Analysis.zip: Includes PCA eigenvalues, eigenvectors, projection plots, and Free Energy Landscape (FEL) data illustrating conformational space sampling. Trajectories_Analysis.zip: Contains processed MD trajectories and structural stability analyses, including RMSD, RMSF, and radius of gyration plots. Note: -This dataset comprises all computational outputs, analysis files, and scripts used in the study. It supports the findings reported in the manuscript submitted to the Journal of Chemical Information and Modeling.