4D-QSAR study of flavonoid derivatives with MCET method

Burçin TÜRKMENOĞLU; Hayriye YİLMAZ; Ekrem Mesut SU; Tuğba ALP TOKAT; Yahya GÜZEL

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

Makale detayları

4D-QSAR study of flavonoid derivatives with MCET method

Yazarlar:

Burçin TÜRKMENOĞLU | Hayriye YİLMAZ | Ekrem Mesut SU | Tuğba ALP TOKAT | Yahya GÜZEL

Yayıncı:

İbrahim DEMİRTAŞ

Ana Başlıklar:

Kimya mühendisliği

Dergi:

International Journal of Chemistry and Technology 2017 Vol.1 Issue 1, pp.14-23

Belge Tipi:

Makale

Yayın Tarihi:

10/2017

Belge Dili:

Türkçe

Document ID (Org No.):

2000476906

Sıklık:

İki Yıllık

eISSN:

2602-277X

DOI:

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

Özet:

 


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.


.

Makale detayları

4D-QSAR study of flavonoid derivatives with MCET method

Yazarlar: Burçin TÜRKMENOĞLU | Hayriye YİLMAZ | Ekrem Mesut SU | Tuğba ALP TOKAT | Yahya GÜZEL

Yayıncı: İbrahim DEMİRTAŞ

Ana Başlıklar: Kimya mühendisliği

Dergi: International Journal of Chemistry and Technology 2017 Vol.1 Issue 1, pp.14-23

Belge Tipi: Makale

Yayın Tarihi: 10/2017

Belge Dili: Türkçe

Document ID (Org No.): 2000476906

Sıklık: İki Yıllık

eISSN: 2602-277X

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

Sayı

Yazarlar:

Burçin TÜRKMENOĞLU | Hayriye YİLMAZ | Ekrem Mesut SU | Tuğba ALP TOKAT | Yahya GÜZEL

Yayıncı:

İbrahim DEMİRTAŞ

Ana Başlıklar:

Kimya mühendisliği

Dergi:

International Journal of Chemistry and Technology 2017 Vol.1 Issue 1, pp.14-23

Belge Tipi:

Makale

Yayın Tarihi:

10/2017

Belge Dili:

Türkçe

Document ID (Org No.):

2000476906

Sıklık:

İki Yıllık

eISSN:

2602-277X

DOI:

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