Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis

Résumé

Computational technique was employed on Benzothiazinone-pepirazine derivatives as dominant anti-mycobacterium tuberculosis. The compound structures were drawn with the aid of chemdraw 3D Pro 12.1.0V and optimized was employed using DFT   method applying B3LYP with the 6-31G? basis set. Genetic Function Approximation (GFA) was employed to form five models. Model 1 was sorted out based on model validation parameters and found to be significant with R² value of 0.948605, R²_adj(adjusted correlation coefficient) value of 0.934329, Q_Loo(Cross validation coefficient)  value 0.892724 and R²_pred value of  0.658537. The docking studies showed that the ligand 6, 7 and 18 has the highest binding affinities of 10.5, 10.4, 10.3 k/mole are the most vital compounds among the binding scores. Ligand 6 being among the ligands with the highest binding affinity (-10.5 k/mole) was found to be more potent than other compounds. Stability and Robustness the model highlight the way for designing latest Benzothiazinone-pepirazine analogue with better activity against mycobacterium tuberculosis.