Data supporting the study: Novel EGFR Inhibitors from Phyllanthus niruri Target Resistant T790M Mutations

Dataset Description This repository contains the comprehensive computational dataset supporting the research article "Novel EGFR Inhibitors from Phyllanthus niruri Target Resistant T790M Mutations". This study addresses the critical challenge of acquired drug resistance in Hepatocellular Carcinoma (HCC) mediated by the EGFR T790M "gatekeeper" mutation. The dataset provides raw inputs, configuration files, and quantitative analysis outputs for a library of 37 phytochemicals derived from Phyllanthus niruri, compared against clinical standards (Osimertinib and Mobocertinib). The study identifies dual-mechanism inhibitors capable of "super-polar anchoring" or "hydrophobic packing" to overcome resistance, combined with intrinsic hepatoprotective profiles suitable for cirrhotic populations. Methodological Pipeline The data was generated using a high-throughput in silico pipeline including: Structural Preparation: Refinement of the EGFR T790M/V948R kinase domain (PDB ID: 7A6K). ADMET Profiling: Pharmacokinetics, toxicity (hERG, DILI), and biological activity predictions using SwissADME, pkCSM, Deep-PK, and PASS Online. Molecular Docking: Blind docking campaigns performed with SwissDock (Attracting Cavities 2.0). Molecular Dynamics: 100-nanosecond all-atom simulations executed in GROMACS 2023.4 (CHARMM36m force field). Thermodynamics: Binding free energy calculations via the MM-PBSA method. Repository Structure The dataset is organized into four (4) primary directories: 01_Protein_Preparation: Contains the cleaned, protonated, and validated receptor structure used for grid generation. 02_ADMET_Bioactivity_Predictions: Consists of 39 individual Excel workbooks containing detailed PK/Tox and kinome profiling for each compound. 03_Molecular_Docking: Includes raw output files, clustered binding poses, and summary energy scores (Delta G). 04_Molecular_Dynamics_Results: Contains statistical analysis reports (.txt) and high-resolution plots (.png) for RMSD, RMSF, Radius of Gyration, Hydrogen Bonds, and MM-PBSA energies. Note: Raw trajectories are excluded due to size limitations. Usage Notes This dataset is intended to ensure the reproducibility of the in silico findings and to foster further research into natural product-based kinase inhibitors. Users can utilize the docked poses and topology files to extend simulation times or apply alternative scoring functions.