Abstract
Abstract Mult i -drug r e s i st a nt str ai ns of Mycobacterium Tub e rculos i s still remain a major challenge toward the first hand drugs for treating tuberculosis. D e v e lopm e nt and synth e s e s of nov e l compounds with mor e pot e nt a nt i -tub e rcular a g e nts a r e usu a lly by tr ia l a ppro a ch with lots of errors wh i ch is t i m e consum i ng and expensive. QS A R i s a th e or e t i c a l a ppro a ch wh i ch h a s th e pot e nt ia l to r e duc e th e a for e m e nt i on e d probl e m i n d i scov e r i ng n e w pot e nt drugs a g ai nst M. Tub e rculos i s . Th is approach was employed to develop multivariate QSAR model to corr e l a t e th e ch e m i c a l structur e s of th e 1, 2, 4-Triazole a n a logu e s w i th th ei r obs e rv e d a ct i v i t ie s us i ng a th e or e t i c a l a ppro a ch. In ord e r to bu i ld th e robust QS A R mod e l, G e n e t i c Funct i on A pprox i m a t i on (GF A ) w a s e mploy e d a s a tool for s e l e ct i ng th e b e st d e scr i ptors th a t could efficiently pr e d i ct th e a ct i v i t ie s of th e i nh i b i tory agents. Th e d e v e lop e d mod e l was validated through internal and external validation test. Molecular docking studies was as well carried for all the studied compounds in order to show the interactions and binding modes between the ligand and the receptor (DNA gyrase). The lead compound (compound 3) with higher anti-tubercular activity was observed with prominent binding affinity of -11.8 kcal/mol. Therefore, compound 3 could serve as a template structure to designed compounds with more efficient activities. Th e outcome of this research is recommended for pharmaceutical and medicinal chemists to design and synthesis more potent compounds with prominent anti-tubercular activities using the model designed in this study.
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