| # | Name | Keywords | Year |
|---|---|---|---|
| 1 | The investigation of crucial interactions and binding free energy of novel pyrrolyl benzohydrazide and pyrrolyl benzamide derivatives as InhA inhibitors for anti-tuberculosis agents based on molecular dynamics simulations | Tuberculosis, Pyrrolyl benzohydrazide, pyrrolyl benzamide, novel InhA inhibitor, Enoyl-ACP | 2020 |
| 2 | Elucidating the binding interactions of benzo[d]isothiazole derivatives as mycobacterium tuberculosis GyrB inhibitors based on molecular dynamics simulations | benzo[d]isothiazole, mycobacterium tuberculosis GyrB | 2020 |
| 3 | An NAD+ Phosphorylase Toxin Triggers Mycobacterium tuberculosis Cell Death | toxin-antitoxin system, NAD, tuberculosis, mycobacterium, bacterial cell death, MbcTA | 2019 |
| 4 | Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity | Anti tuberculars, Anti-bacterial activity, Biological assays, In-vitro, M. tuberculosis, Mycobacterial, Mycobacterium tuberculosis, Potent inhibitor, Protein kinase B, Virtual Screening | 2022 |
| 5 | Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis | Adenosine Triphosphatases, Adenosine Triphosphate, Antitubercular Agents, DNA Gyrase, Humans, Microbial Sensitivity Tests, Mycobacterium tuberculosis, Topoisomerase II Inhibitors, Tuberculosis | 2022 |
| 6 | Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid | Bacterial Proteins, Binding Sites, Hydrogen Bonding, Hydrophobic and Hydrophilic Interactions, Models, Molecular, Mycobacterium tuberculosis, NAD, Nitro Compounds, Oxidoreductases, Phenyl Ethers, Propionates, Protein Binding, Protein Conformation, Structure-Activity Relationship | 2022 |
| 7 | Structure-based drug design of novel M. tuberculosis InhA inhibitors based on fragment molecular orbital calculations | 4-Hydroxy-2-pyridone derivatives2-Trans enoyl-acyl carrier proteinInhATuberculosisMolecular simulationsMolecular dockingFragment molecular orbitalInhibitors | 2023 |
| 8 | Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity | Adenosine Triphosphatases; Adenylyl Imidodiphosphate; Antitubercular Agents; Caco-2 Cells; DNA; DNA Gyrase; Humans; Mycobacterium tuberculosis; Topoisomerase II Inhibitors; Tuberculosis | 2023 |
| 9 | Elucidating specific interactions for designing novel pyrrolamide derivatives as potential GyrB inhibitors based on ab initio fragment molecular orbital calculations | DNA gyrase; GyrB; M. tuberculosis; fragment molecular orbital; in silico drug design; inhibitor; molecular dynamics; molecular mechanics; pyrrolamides; specific interactions. | 2025 |
| 10 | In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions | 3D-QSAR CoMSIA; Binding energy; HQSAR; MD simulations; PknB inhibitors; Tuberculosis | 2022 |
| 11 | In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions | 3D-QSAR CoMSIA, Binding energy, HQSAR, MD simulations, PknB inhibitors, Tuberculosis | 2022 |
| 12 | Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction | Antibacterial prediction, Glide docking, InhA inhibitor, MM-GBSA, MM-PBSA, Mycobacterium tuberculosis, Virtual screening, WaterSwap | 2022 |
| 13 | Antitubercular and antibacterial activities of isoxazolines derived from natural products: Isoxazolines as inhibitors of Mycobacterium tuberculosis InhA | 1,3-dipolar cycloaddition, antibacterial activity, antitubercular activity, InhA inhibitor, isoxazoline derivatives, Mycobacterium tuberculosis | 2021 |
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