- International Journal of Chemistry and Technology
- Vol: 1 Issue: 1
- 4D-QSAR study of flavonoid derivatives with MCET method
4D-QSAR study of flavonoid derivatives with MCET method
Authors : Burçin TÜRKMENOĞLU, Hayriye YİLMAZ, Ekrem Mesut SU, Tuğba ALP TOKAT, Yahya GÜZEL
Pages : 14-23
Doi:10.32571/ijct.338920
View : 16 | Download : 6
Publication Date : 2017-10-12
Article Type : Research
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, q 2 = 0.808 and r 2 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