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A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines.

Authors
  • Sahin, Kader1
  • Saripinar, Emin2
  • 1 Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, Istanbul, Turkey. , (Turkey)
  • 2 Science Faculty, Department of Chemistry, Erciyes University, Kayseri, Turkey. , (Turkey)
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
Apr 30, 2020
Volume
41
Issue
11
Pages
1091–1104
Identifiers
DOI: 10.1002/jcc.26154
PMID: 32058616
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

To understand the structure-activity correlation of a group of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3, we have performed a combined genetic algorithm (GA) and four-dimensional quantitative structure-activity relationship (4D-QSAR) modeling study. The computed electronic and geometry structure descriptors were regulated as a matrix and named as electron-conformational matrix of contiguity (ECMC). A chemical property-based pharmacophore model was developed for series of tetrahydrodibenzazocines by EMRE software package. GA was employed to choose an optimal combination of parameters. A model has been developed for estimating anticancer activity quantitatively. All QSAR models were established with 40 compounds (training set), then they were considered for selective capability with additional nine compounds (test set). A statistically valid 4D-QSAR ( R training 2 = 0.856 , R test 2 = 0.851 and q2 = 0.650) with good external set prediction was obtained. © 2020 Wiley Periodicals, Inc.

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