Yıl 2015, Cilt 16 , Sayı 3, Sayfalar 395 - 404 2015-12-30

MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES
BAZI YENİ İLAÇ ÖNCÜSÜ BENZOTİYAZOLİNON TÜREVLERİ ÜZERİNE ÇOK DEĞİŞKENLİ SAR ÇALIŞMALARI

Yadigar Gülseven Sıdır [1] , İsa Sıdır [2] , İbrahim Güney [3]


 

Abstract

 

Multivariate structure-activity relationships of new modeled thirty two  antinociceptive active benzothiazolinone derivatives have been investigated by using two different chemometrics methods,  principal component analysis (PCA) and hierarchical cluster analysis (HCA), for rating biological activities. Twenty Molecular descriptors, which indicate electronic, termochemical and hydrophobic properties of molecules, are calculated by means of Austin Model (AM1) and density functional theory (DFT). The PCA and HCA methods are applied with polarizability (α), electrophilic index (ω) and heat of formation in aqueous phase (HOFAqueous).  The results are found quite efficient to classify the thirty two compounds in two groups to be active and inactive. The correlation matrix and variable weight have used to explain of relationships between calculated physicochemical parameters of molecules. Adding F and OCH3 substituents to main ring of the investigated compounds and lengthening in alkyl group located on piperazine changes the biological activity.

 

Yeni modellenen analjezik aktif otuziki benzotiyazolinon türevinin çok değişkenli yapı-aktivite ilişkileri iki farklı kemometric metot olan temel bileşen analizi (PCA) ve hiyerarşik kümeleme analizi (HCA) kullanılarak incelendi. Moleküllerin elektronik, termokimyasal ve hidrofobik özelliklerini tanımlayan yirmi moleküler tanımlayıcı Austin Modeli (AM1) ve yoğunluk fonksiyonel teorisi (DFT) kullanılarak hesaplandı. HCA ve PCA metotları sıvı fazdaki (HOFSıvı) polarizebilite (α), elektrofilik indis (ω) ve oluşum ısısı ile uygulanır. Sonuçlar otuziki molekülü aktifve inaktif olarak iki grupta sınıflandırmak için oldukça etkili bulundu. Korelasyon matrisi ve değişken ağırlığı moleküllerin hesaplanan fizikokimyasal parametreleri arasındaki ilişkileri açıklamak için kullanıldı. İncelenen bileşiklerin ana halkasına F ve OCH3 sübstitüentlerin eklenmesi ve piperazin üzerindeki alkil gurubunun uzaması biyolojik aktiviteyi değiştir.
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Birincil Dil en
Bölüm Araştırma Makalesi
Yazarlar

Yazar: Yadigar Gülseven Sıdır

Yazar: İsa Sıdır

Yazar: İbrahim Güney

Tarihler

Yayımlanma Tarihi : 30 Aralık 2015

Bibtex @ { aubtda237908, journal = {Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering}, issn = {1302-3160}, eissn = {2146-0205}, address = {}, publisher = {Eskişehir Teknik Üniversitesi}, year = {2015}, volume = {16}, pages = {395 - 404}, doi = {10.18038/btda.23049}, title = {MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES}, key = {cite}, author = {Gülseven Sıdır, Yadigar and Sıdır, İsa and Güney, İbrahim} }
APA Gülseven Sıdır, Y , Sıdır, İ , Güney, İ . (2015). MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES . Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering , 16 (3) , 395-404 . Retrieved from https://dergipark.org.tr/tr/pub/aubtda/issue/22139/237908
MLA Gülseven Sıdır, Y , Sıdır, İ , Güney, İ . "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES" . Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 16 (2015 ): 395-404 <https://dergipark.org.tr/tr/pub/aubtda/issue/22139/237908>
Chicago Gülseven Sıdır, Y , Sıdır, İ , Güney, İ . "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES". Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 16 (2015 ): 395-404
RIS TY - JOUR T1 - MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES AU - Yadigar Gülseven Sıdır , İsa Sıdır , İbrahim Güney Y1 - 2015 PY - 2015 N1 - DO - T2 - Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering JF - Journal JO - JOR SP - 395 EP - 404 VL - 16 IS - 3 SN - 1302-3160-2146-0205 M3 - UR - Y2 - 2021 ER -
EndNote %0 Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES %A Yadigar Gülseven Sıdır , İsa Sıdır , İbrahim Güney %T MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES %D 2015 %J Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering %P 1302-3160-2146-0205 %V 16 %N 3 %R %U
ISNAD Gülseven Sıdır, Yadigar , Sıdır, İsa , Güney, İbrahim . "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES". Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 16 / 3 (Aralık 2015): 395-404 .
AMA Gülseven Sıdır Y , Sıdır İ , Güney İ . MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. AUBTD-A. 2015; 16(3): 395-404.
Vancouver Gülseven Sıdır Y , Sıdır İ , Güney İ . MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering. 2015; 16(3): 395-404.
IEEE Y. Gülseven Sıdır , İ. Sıdır ve İ. Güney , "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES", Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, c. 16, sayı. 3, ss. 395-404, Ara. 2016, doi:10.18038/btda.23049