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

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Sahin K., Sarıpınar E.

JOURNAL OF COMPUTATIONAL CHEMISTRY, cilt.41, sa.11, ss.1091-1104, 2020 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 41 Sayı: 11
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1002/jcc.26154
  • Dergi Adı: JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, Chimica, Compendex, EMBASE, INSPEC, MEDLINE
  • Sayfa Sayıları: ss.1091-1104
  • Anahtar Kelimeler: drug design, genetic algorithm, molecular modeling, pharmacophore, tetrahydrodibenzazocines, CARBONIC-ANHYDRASE-II, 4D-QSAR ANALYSIS, PHARMACOPHORE IDENTIFICATION, BIOACTIVITY PREDICTION, IN-SILICO, VARIABLE SELECTION, NEURAL-NETWORKS, INHIBITORS, DESIGN, MODELS
  • Erciyes Üniversitesi Adresli: Evet

Özet

To understand the structure-activity correlation of a group of tetrahydrodibenzazocines as inhibitors of 17 beta-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 (Rtraining2=0.856,Rtest2=0.851 and q(2) = 0.650) with good external set prediction was obtained.