Conventional and Microwave-Assisted Synthesis, Antitubercular Activity, and Molecular Docking Studies of Pyrazole and Oxadiazole Hybrids

• DOI: 10.1021/acsomega.1c04411
• Publication Date: 2021-10-11T16:02:01Z
• Authors: Nisheeth C. Desai; Kandarp Bhatt; Jahnvi Monapara; Unnat Pandit; Vijay M. Khedkar
• Keywords: INHA; Pyrazole; Docking (animal); Oxadiazole

Microwave-assisted organic reaction enhancement (MORE) has become more important in synthetic chemistry for efficient resource utilization. In this study, we synthesized bioactive compounds using both traditional and microwave methods. synthesis takes less time produces higher yields quality than conventional approaches. We reported the of N'-(1-(2-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxadiazol-3(2H)-yl)ethylidene) substituted hydrazides (4a-t). also tested them against two strains: M. tuberculosis H37Ra bovis BCG. Against H37Ra, 4e, 4h, 4k, 4p, 4s were most effective. Compounds 4f, 4g, showed significant activity The structures newly molecules determined spectral Furthermore, molecular docking investigations into active site mycobacterial InhA yielded well-clustered solutions these compounds' binding modalities producing a affinity range -10.366 to -8.037. Theoretical results good accord with observed experimental values. score compound 4e was -10.366, Glide energy -66.459 kcal/mol.