title

سنتز، ارزیابی بیولوژیکی و مطالعات داکینگ مولکولی مشتقات دی هیدروپیریمیدینی به عنوان عوامل ضد سرطان قوی

صفری, سهند and قویمی, رضا and رزاقی اصل, نیما and سپهری, ساقی (1398) سنتز، ارزیابی بیولوژیکی و مطالعات داکینگ مولکولی مشتقات دی هیدروپیریمیدینی به عنوان عوامل ضد سرطان قوی. Journal of Heterocyclic Chemistry ــ . شاپا 1943-5193 (In Press)

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Title

Synthesis, biological evaluation and molecular docking study of dihydropyrimidine derivatives as potential anticancer agents

English Abstract

A series of dihydropyrimidine analogues were prepared via one‐pot Biginelli three‐component condensation reaction and characterized by NMR, FT‐IR, MS spectra, and element analysis. Subsequently, they were screened for in vitro anticancer effect. These analogues revealed good cytotoxic activity against three human cancer cell lines including MCF‐7, HepG‐2, and A549. Among these analogues, compounds 4d and 4h were the most potent against three cell lines. Cell viability assays indicated 4a and 4c had lower cytotoxicity. In vitro cytotoxicity study on all synthesized compounds demonstrated that introduction of electron withdrawing substituents on C4 position of phenyl ring of dihydropyrimidine contributed to the antiproliferative potency. Moreover, in silico molecular docking results stipulated a sign of good correlation between experimental activity and calculated binding affinity. It proved 4d and 4h as the strongest compounds. Binding modes of analogues proposed the involvement of hydrophobic interactions and hydrogen bonds with Eg5 active site. Structure activity relationship studies indicated that incorporating electron withdrawing substituents on C4 position of phenyl ring of dihydropyrimidine are important for this biological activity.

Item Type:Article
زبان سند : انگلیسی
نویسنده اول :سهند صفری
نویسنده :رضا قویمی
نویسنده :نیما رزاقی اصل
نویسنده مسئول :ساقی سپهری
Additional Information:IF: 1.22 Indexed in: ISI, Scopus, Embase
کلیدواژه ها (انگلیسی):Synthesis, molecular docking , dihydropyrimidine derivatives , anticancer
Subjects:QV pharmacology > QV 744 Medicinal Chemistry
Divisions:School of Pharmacy > Department of Medicinal Chemistry
ID Code:12775
Deposited By: ساقی سپهری
Deposited On:26 Dec 1398 19:27
Last Modified:26 Dec 1398 19:27

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