| # | 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 | In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations | GyrB inhibitors; binding free energy; CoMSIA; HQSAR; MD simulations; DNA gyrase | 2019 |
| 3 | Cytotoxicity and nitric oxide production inhibitory activities of compounds isolated from the plant pathogenic fungus curvularia sp | Curvularia sp, Dactyloctenium aegyptium, curvulariahawadride, cytotoxicity, nitric oxide production inhibitory activity | 2021 |
| 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 | α-Glucosidase Inhibitors from the Stems of Knema globularia | alpha-Glucosidases, Glycoside Hydrolase Inhibitors, Kinetics, Molecular Structure, Myristicaceae, Plantaginaceae | 2022 |
| 6 | 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 |
| 7 | 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 |
| 8 | Designing Novel InhA Inhibitors for Antituberculosis Agents Using ab Initio Fragment Molecular Orbital Calculations | Chemical structure Inhibitors Molecular mechanics Noncovalent interactions Reaction products | 2025 |
| 9 | Geographic Influence and Metabolomics-Driven Discovery of 5-Alpha Reductase Inhibitors in Tectona grandis L.f. (Teak) Leaves | Tectona grandis L.f.; steroid 5-alpha reductase inhibitor; metabolomics; structure elucidation | 2025 |
| 10 | 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 |
| 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 | 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 |
| 13 | In silico multiscale drug design to discover key structural features of potential JAK2 inhibitors | Binding energy calculations, CoMSIA, HQSAR, JAK2 inhibitors, MD simulations, Pharmacokinetic prediction | 2022 |
| 14 | 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 |
| 15 | Potential for application of direct thrombin inhibitors isolated from Euphorbia resinifera O.Berg latex in fibrin clot formation | Euphorbia resinifera O.Berg latex; Plant protease inhibitor; Thrombin inhibition. | 2025 |
| 16 | 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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