Synthesis, characterization, molecular docking and antimicrobial activity studies of novel oxadiazole derivatives

Abstract

In order to generate new chemotherapeutics with significant anticancer and bioactivity, a series of new 6-(4-((5- (substituted phenyl)-1,3,4-oxadiazol-2-yl)methyl)piperazin- 1-yl)-3-nitroimidazo[1,2-b]pyridazine (4a-f) were designed and synthesized. The structures of compounds were confirmed using elemental analysis, NMR and Mass spectral data. On the basis of molecular docking with the BAX protein, the chemicals were evaluated for their anticancer potential. The anti-apoptotic protein Bcl-2 is over expressed in a variety of cancer cells inhibiting apoptosis. Bcl-2 family members are mostly known as mitochondrial outer membrane integrity regulators. Anti and pro-apoptotic members of the Bcl-2 protein family regulate mitochondrial outer-membrane permeabilization (MOMP) and mitochondrial dysfunction in an antagonistic manner. BAX docked well into ligand 3d and docking score was -7.3 kcal/mol. Also, all the derivatives were screened for antibacterial and antifungal activity (disc diffusion method).