Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone
Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone作者机构：Department of Therapeutic Chemistry and Organic Chemistry UFR SPB FHB University Abidjan Cô te d’Ivoire Department of Chemistry UFR Environment Jean LorougnonGuédé University Daloa Cô te d’Ivoire Laboratory of Organic Chemistry and Natural Substances UFR SSMT FHB University Abidjan Cô te d’Ivoire Chemistry and Interdisciplinarity: Synthesis Analysis Modelling (CEISAM) University of Nantes Nantes France
出 版 物：《Open Journal of Medicinal Chemistry》 (药物化学期刊（英文）)
年 卷 期：2020年第10卷第3期
页 面：113-127页
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
主 题：Retrochalcone Benzimidazole Anticancer Agents QSAR Quantum Descriptors DFT Method
摘 要：The present pharmacochemical and modelling work focused on a benzimidazolyl-chalcone series. These previously synthesized compounds were evaluated in vitro for their anticancer activities against a panel of seven human cancer cell lines and normal fibroblasts. Among the new benzimidazole-supported chalcones, nine (9) compounds (compounds 1 - 4, 6 - 8 and compounds 10 and 11) showed promising anticancer activities with IC50s ranging from 0.83 to 2.58 μM. Compounds 2 and 6 with IC50s of 0.83 and 0.86 μM, respectively, were shown to be potent inhibitors of HCT-116 colon cancer cell proliferation. It was therefore necessary, for a development of this new series of chalcones, to establish through a QSAR study, their quantum descriptors according to the DFT calculation method and following the B3LYP/6-31+G (d,p) theory. These descriptive and predictive studies focused on the colon HCT 116 cell line which was found to be more sensitive to the anticancer action of our benzimidazolyl-retrochalcones. QSAR study showed that the electronic energy (Eelec), lipophilicity (logP), chemical softness (S) and chemical hardness (η) of benzimidazolyl-retrochalcones play an important role in inhibiting cancer cell proliferation.
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