DHMP as a Potential Inhibitor of Mycobacterium tuberculosis Thymidylate Kinase: An Integrated Computational Approach

README Repository Title: Supplementary Computational Data for “DHMP as a Potential Inhibitor of Mycobacterium tuberculosis Thymidylate Kinase: An Integrated Computational Approach” Version: 1.0 Overview This repository contains the supplementary computational data supporting the results presented in the associated research article. The dataset includes Density Functional Theory (DFT) calculations, molecular docking results, Quantum Theory of Atoms in Molecules (QTAIM) analysis, and supplementary numerical data. The files are provided to facilitate transparency, reproducibility, and reuse of the computational workflow. Directory Structure Supplementary_data/├── DFT/│ ├── DHMP_CHK.txt│ ├── DHMP_FTIR.txt│ ├── DHMP_NBO.txt│ └── DHMP_UV.txt├── Molecular_docking/│ ├── DHMP_Docking_Pose│ └── log.txt├── QTAIM_Analysis/│ └── QTAIM.txt└── DHMP_Supplementary_File_S1.xlsx File Descriptions DFT/• DHMP_CHK.txt – Optimized molecular geometry and electronic structure information.• DHMP_FTIR.txt – Calculated vibrational frequencies and infrared spectral data.• DHMP_NBO.txt – Natural Bond Orbital (NBO) analysis output.• DHMP_UV.txt – TD-DFT excitation energies and oscillator strengths.Molecular_docking/• DHMP_Docking_Pose_1 – Best-ranked docking pose.• log.txt – Docking log containing docking scores and calculation information.QTAIM_Analysis/• QTAIM.txt – Electron density topology, bond critical points, Laplacian, and related descriptors.Supplementary File• DHMP_Supplementary_File_S1.xlsx – Supplementary numerical data and tables. Computational Methods Quantum Chemical Calculations: Density Functional Theory (DFT)Level of Theory:ωB97X-D/6-31+G(d,p) Software:• Gaussian 09• GaussView• Multiwfn• Discovery Studio Visualizer• Molecular docking software (as described in the manuscript) Data Reproducibility All files are provided in their original form as generated during the study. Computational parameters and methodologies are described in the associated manuscript, enabling independent verification and reproduction of the reported results.