Geerlings, P., De Proft, F. and Martin, J.M.L. (1996) Recent Developments in Density Functional Theory. In: Seminario, J., Ed., Theoretical and Computational Chemistry, Elsevier, Amsterdam, Vol. 4, 773.
https://doi.org/10.1016/S1380-7323(96)80103-8

has been cited by the following article:

• TITLE: Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone

  AUTHORS: Ouattara Mahama, Koné Aboudramane, Koné Soleymane, Collet Sylvain, Diomandé Sekou, Sissouma Drissa

  KEYWORDS: Retrochalcone, Benzimidazole, Anticancer Agents, QSAR, Quantum Descriptors, DFT Method

  JOURNAL NAME: Open Journal of Medicinal Chemistry, Vol.10 No.3, August 17, 2020

  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.