4D-QSAR study of flavonoid derivatives with MCET method
Burçin Türkmenoğlu, Hayriye Yilmaz, Ekrem Mesut Su, Tuğba Alp Tokat, Yahya Güzel · International Journal of Chemistry and Technology · 2017
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 r2test = 0.775 with high internal and external validation. The developed model can help to understand the inhibitory mechanism.