Biological activities with in silico study of btde compound as inhibitors of mycobacterium tuberculosis protein-targets, adme and DFT calculations
Abstract
Tuberculosis caused by Mycobacterium is currently treated with chemotherapeutic antibiotics. A new molecule, β-hydroxytriazole, was evaluated as a Mycobacterium Tuberculosis inhibitor. Our strategy was to evaluate this compound for its optimized properties against Mycobacterium Tuberculosis. In this study, with 6-311++G(d,p) base set under the B3LYP/B3PW91 techniques, the target molecule 1-(1-benzyl-1H-1,2,3-triazol-4-yl)-2-(2,4-dichlorophenyl) ethane-1,2-dione (BTDE) was optimized and its energy parameters were analyzed using density functional calculation (DFT). In addition to the optimized structure of the molecule, many quantum chemical parameters; HOMO-LUMO, MEP, Intramolecular electronic interactions and mullikene atomic charges were calculated and the obtained data were visualized. HOMO-LUMO analysis revealed that the molecule has NLO properties to a significant extent, with energy ranges close to each other in the basis sets used (-7.304/-7.368 eV) and (-1.349/-1.277 eV). The molecular docking analysis and pharmacological potential of BTDE compound were evaluated against the KasA enzymes of Mycobacterium tuberculosis. The results indicated that the compound exhibited strong binding affinities, with docking scores of -6.798 and -6.788 kcal/mol for the respective receptors. These findings suggest that the compound may serve as a promising inhibitor of these critical enzymes, highlighting its potential in tuberculosis treatment.
How strong is the evidence?
Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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