Design, Synthesis, Biological Evaluation and Molecular Docking of Benzothiazole Based Triazole Derivatives as Potent Antimicrobial and Anticancer Agents

A series of benzothiazole based triazole derivatives (۷a-o) was designed and synthesized via click chemistry. The newly synthesized molecules were elucidated by various spectral analyses, such as ۱H-NMR, ۱۳C-NMR, Mass, IR, and elemental composition. Based on the therapeutic importance of benzothiazole and triazole the newly synthesized molecules (۷a-o) were evaluated for antibacterial activity against the bacterial strains (Gram-negative: P. Aeruginosa, K. Aerogenes, and C. Violaceum and Gram-positive: B. Subtilis, B. Sphaericus, and S. Aureus), compound ۷g exhibit maximum zone of inhibition compared to standard drug Streptomycin. This study evaluates the antifungal activity of derivatives (۷a-o) against four fungal strains: C. albicans, A. fumigatus, T. rubrum, and T. Mentagrophytes, compound ۷m shows the maximum zone of inhibition compared to the standard drug Amphotericin B. Furthermore, in vitro anticancer assays were conducted using three human cancer cell lines: MCF-۷ (Breast cancer), PC-۳ (Prostate cancer), and HeLa (Cervical cancer). Among all the synthesized compounds, ۷m showed significant anticancer activity with IC۵۰ value of ۲.۳۲±۰.۰۳ µM against MCF-۷, ۳.۵۷±۰.۰۵ µM against PC-۳ and ۲.۹۳±۰.۰۵ µM against Hela cancer cell lines. Molecular docking studies of newly synthesized compounds (۷a-o) against the Human Myosin ۹b protein (PDB ID: ۵C۵S), associated with fast lung cancer progression, revealed that all compounds exhibits better binding energies than Doxorubicin. Notably, compounds ۷a and ۷d achieved high negative binding energies of -۸.۲ kcal/mol.

کلیدواژه ها:

Benzothiazole ، Triazole ، Click chemistry ، Antimicrobial ، anti cancer ، docking studies