Hybrids of thiophene, pyrazole and oxadiazol: Synthesis, DFT calculations, molecular docking studies and biological evaluation for anticancer and antimicrobial activity

Nine novel pyrazole-thiophene-oxadiazole hybrid compounds (8a–i) were synthesized, characterized using spectroscopic techniques, and evaluated for anticancer and antimicrobial activities using molecular docking, DFT calculations, and ADMET profiling. Compound 8i exhibited the most potent anticancer activity against HepG2 (IC50 = 1.3 ± 1 μM) and MCF-7 (IC50 = 10.6 ± 1 μM) cell lines, comparable to that of doxorubicin. Antimicrobial screening revealed that compound 8b exhibited the highest antibacterial activity (40.6 ± 0.8 mm zone against S. aureus). In contrast, compound 8c demonstrated superior broad-spectrum activity against bacteria (32.2 mm against S. aureus and 30.1 mm against E. coli) and fungi (12.3 mm…