Bioorganic and Medicinal Chemistry p. 305 - 314 (2019)
Update date:2022-08-02
Topics: Synthesis QSAR (quantitative structure-activity relationship) Molecular docking Carboxy Metronidazole Aryloxy Azole derivatives Anti-tumor activity Molecular dynamics
Faghih-Mirzaei, Ehsan
Sabouri, Salehe
Zeidabadinejad, Leila
AbdolahRamazani, Salman
Abaszadeh, Mehdi
Khodadadi, Arash
Shamsadinipour, Mohadeseh
Jafari, Mandana
Pirhadi, Somayeh
A series of novel metronidazole aryloxy, carboxy and azole derivatives has been synthesized and their cytotoxic activities on three cancer cell lines were evaluated by MTT assay. Compounds 4m, 4l and 4d showed the most potent cytotoxic activity (IC50s less than 100 μg/mL). Apoptosis was also detected for these compounds by flow cytometry. Docking studies were performed in order to propose the probable target protein. In the next step, molecular dynamics simulation was carried out on the proposed target protein, focal adhesion kinase (FAK, PDB code: 2ETM), bound to compound 4m. As, 4m showed a potent cytotoxic activity and an acceptable apoptotic effect, it can be a potential anticancer candidate that may work through inhibition of FAK.
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