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Dergiler / International Journal of Chemistry and Technology / 2017 / Volume: 1 Issue: 1

4D-QSAR study of flavonoid derivatives with MCET method

Burçin Türkmenoğlu(Department of Chemistry, Faculty of Science, Erciyes University, 38039, Kayseri)0000-0002-5770-0847
Hayriye Yilmaz0000-0001-9305-8364
Ekrem Mesut Su0000-0002-4519-9143
Tuğba Alp Tokat0000-0003-2713-7093
Yahya Güzel0000-0002-4698-1866
Sayfa
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Yayın Tarihi
2017-10-19
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

The developed model can help to understand the inhibitory mechanism.

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Amaç & Hipotez: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).
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Temel Bulgular & Veri:In this method, Electron Topological Matrix (ETM) was used to visualize 3D structural descriptors.
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Sonuç & Katkı:The developed model can help to understand the inhibitory mechanism.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Flavonoid derivatives · GABAA · 4D-QSAR

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.

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Bu Makaleye Atıf Yap

Türkmenoğlu, B., Yilmaz, H., Su, E. M., Tokat, T. A., Güzel, Y. (2017). 4D-QSAR study of flavonoid derivatives with MCET method. International Journal of Chemistry and Technology, Volume: 1 Issue: 1. https://doi.org/10.32571/ijct.338920

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