Abstract
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.
Highlights
Cancer is characterized by a wide range of conditions involving abnormally large and unregulated cell proliferation in normal organism tissue
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, chemical softness (S) and chemical hardness (η) of benzimidazolyl-retrochalcones play an important role in inhibiting cancer cell proliferation
Summary
Cancer is characterized by a wide range of conditions involving abnormally large and unregulated cell proliferation in normal organism tissue. This proliferation can affect any part of the organism [1]. Cancer is currently a major cause of death worldwide. It is the second leading cause of death, with 8.8 million deaths in 2015 according to the WHO [1] [2] [3]. Among the main types of cancer that are fatal are lung, liver and colorectal cancer [1]. Chemotherapy treatment of cancer remains one of the preferred strategies for cancer management. Current cancer drugs are either ineffective for some people or too expensive for many populations
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