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 : 34 | Download : 11

Publication Date : 2017-10-19

Article Type : Research Paper

Abstract :The Molecular Conformer Electron Topological insert ignore into journalissuearticles values(MCET); method was performed for the identification of the pharmacophore insert ignore into journalissuearticles values(Pha); group and predicting inhibitory activity of 42 flavonoid ligands on gamma-aminobutyric acid/benzodiazepine receptor complex insert ignore into journalissuearticles values(GABAA/BZR);. In this method, Electron Topological Matrix insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(GA);- Partial Least-Squares insert ignore into journalissuearticles values( PLS); methods were performed to construct QSAR model and to select most important descriptors of the training set insert ignore into journalissuearticles values(32 compounds); and test set insert ignore into journalissuearticles values(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

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