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Metronidazole aryloxy, carboxy and azole derivatives: Synthesis, anti-tumor activity, QSAR, molecular docking and dynamics studies.

Abstract：

: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.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Faghih-Mirzaei E,Sabouri S,Zeidabadinejad L,AbdolahRamazani S,Abaszadeh M,Khodadadi A,Shamsadinipour M,Jafari M,Pirhadi S

doi

10.1016/j.bmc.2018.12.003

subject

Has Abstract

pub_date

2019-01-15 00:00:00

pages

305-314

issue

2

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(18)31662-6

journal_volume

27

pub_type

杂志文章

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