Design, Synthesis, Anticancer, Antimicrobial and Molecular Docking Studies of Substituted 2-[2,4-Bis-(1-phenyl-1H-[1,2,3]triazol-4-ylmethoxy)phenyl]-1H-benzoimidazole Derivatives

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In this work, a novel series of substituted 2-[2,4-bis-(1-phenyl-1H-[1,2,3]triazol-4-ylmethoxy)-phenyl]-1H-benzoimidazole derivatives (9a-o) has been designed and synthesized. These new compounds were subjected to analyze the cytotoxicity assays against MCF-7 (breast cancer), HeLa (cervical cancer) and PC-3 (prostrate cancer) cancer cell lines. Among them, compound 9m was most prominent against all cancer cell lines and compounds 9b, 9g, 9j, 9k, 9n and 9o displayed effective inhibition of the cancer cell lines. Meanwhile, the synthesized 1,2,3-triazole derivatives (9a-o) were evaluated for in vitro antibacterial and antifungal activity against Gram-positive bacteria and Gram-negative bacteria as well as fungi, among them compound 9m shows efficient activity. Furthermore, molecular docking investigations were conducted on the newly developed derivative compounds (9a-o), in conjunction with the standard drug doxorubicin, targeting the EGFR kinase protein (PDB ID: 3W33). Compounds 9a and 9m demonstrated exceptional binding energies of -12.1 kcal/mol and -12.2 kcal/mol, respectively, unveiling their superior binding affinity compared to doxorubicin.

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