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A quantum-chemical analysis of the antiproliferative activity of N-3-benzimidazolephenylbisamide derivatives against MGC803, HT29, MKN45 and SW620 cancer cell lines | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

A quantum-chemical analysis of the antiproliferative activity of N-3-benzimidazolephenylbisamide derivatives against MGC803, HT29, MKN45 and SW620 cancer cell lines

Author(s): Juan S. G├â┬â├ć┬ĺ├â┬é├é┬│mez-Jeria and Javier Valdebenito-Gamboa

A Density Functional Theory analysis was performed to find relationships between the electronic structure of a group of N-3-benzimidazolephenylbisamide derivatives and their antiproliferative activity against MGC803, HT29, MKN45 and SW620 cancer cell lines. The geometries were fully optimized at the B3LYP/6-31G(d,p) level. A similar skeleton for all the molecules, composed by 38 atoms, was used for the analysis. Statistically significant equations were obtained for the four cell lines. The equivalent 2D pharmacophores were built and some ring-ring interactions were suggested. The question of knowing if the role of the C-E rings connector is the same for all the cases analyzed here cannot be fully answered yet. The analysis of the equations and the pharmacophores should offer information about new probable substitution sites.


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