4D-QSAR study of flavonoid derivatives with MCET method

Year 2017, Volume: 1 Issue: 1, 14 - 23, 19.10.2017

Burçin Türkmenoğlu , Hayriye Yilmaz Ekrem Mesut Su Tuğba Alp Tokat , Yahya Güzel

https://doi.org/10.32571/ijct.338920

Cited By: 5

Abstract

The Molecular Conformer Electron Topological (MCET) method was performed
for the identification of the pharmacophore (Pha) group and predicting
inhibitory activity of 42 flavonoid ligands on gamma-aminobutyric
acid/benzodiazepine receptor complex (GABAA/BZR). In this method, Electron
Topological Matrix (ETM) was used to visualize 3D structural descriptors.
Multiple comparisons of ETM matrices for all flavonoid compounds allow us to
define Pha-structure. Genetic algorithm (GA)- Partial
Least-Squares (PLS) methods were performed to construct QSAR model and
to select most important descriptors of the training set (32 compounds) and
test set (10 compounds). The GA-PLS based model showed good results, q² =
0.808 and r²_test = 0.775 with high internal and external
validation. The developed model can help to understand the inhibitory
mechanism.

Keywords

Flavonoid derivatives, GABAA, 4D-QSAR, MCET

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