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

• Autor(a) principal: Muhammad, Yakubu Ya'u
• Data de Publicação: 2020
• Outros Autores: Uzairu, Adamu
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: The Journal of Engineering and Exact Sciences
• Texto Completo: https://periodicos.ufv.br/jcec/article/view/11282
• topic: Molecular docking; QSAR modelling; Binding affinity; Anti-tuberculosis

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, R2adj(adjusted correlation coefficient) value of 0.934329, QLoo(Cross validation coefficient)  value 0.892724 and R2pred 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.