MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES

GÜNEY, IBRAHIM; SIDIR GÜLSEVEN, Yadigar; SIDIR, İSA

MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES

Yadigar SIDIR GÜLSEVEN, (Bitlis Eren Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Bitlis, Türkiye)

İbrahim GÜNEY, (Kurum Yok)

İsa SIDIR (Bitlis Eren Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Bitlis, Türkiye)

Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik

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Yıl: 2015 Cilt: 16 Sayı: 3 Sayfa Aralığı: 395 - 404 Metin Dili: Türkçe İndeks Tarihi: 29-07-2022

MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES

Öz:

Yeni modellenen analjezik aktif otuziki benzotiyazolinon türevinin çok değişkenli yapı-aktiviteilişkileri iki farklı kemometric metot olan temel bileşen analizi (PCA) ve hiyerarşik kümeleme analizi(HCA) kullanılarak incelendi. Moleküllerin elektronik, termokimyasal ve hidrofobik özelliklerinitanımlayan yirmi moleküler tanımlayıcı Austin Modeli (AM1) ve yoğunluk fonksiyonel teorisi (DFT)kullanılarak hesaplandı. HCA ve PCA metotları sıvı fazdaki (HOFSıvı) polarizebilite (α), elektrofilikindis (ω) ve oluşum ısısı ile uygulanır. Sonuçlar otuziki molekülü aktifve inaktif olarak iki gruptasınıflandırmak için oldukça etkili bulundu. Korelasyon matrisi ve değişken ağırlığı moleküllerinhesaplanan fizikokimyasal parametreleri arasındaki ilişkileri açıklamak için kullanıldı. İncelenenbileşiklerin ana halkasına F ve OCH3 sübstitüentlerin eklenmesi ve piperazin üzerindeki alkil gurubununuzaması biyolojik aktiviteyi değiştir.

Anahtar Kelime:

BAZI YENİ İLAÇ ÖNCÜSÜ BENZOTİYAZOLİNON TÜREVLERİ ÜZERİNE ÇOK DEĞİŞKENLİ SAR ÇALIŞMALARI

Öz:

Multivariate structure-activity relationships of new modeled thirty two antinociceptive activebenzothiazolinone derivatives have been investigated by using two different chemometrics methods,principal component analysis (PCA) and hierarchical cluster analysis (HCA), for rating biologicalactivities. Twenty Molecular descriptors, which indicate electronic, termochemical and hydrophobicproperties 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 heatof formation in aqueous phase (HOFAqueous). The results are found quite efficient to classify the thirtytwo compounds in two groups to be active and inactive. The correlation matrix and variable weight havebeen 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 alkylgroup located on piperazine changes the biological activity.

Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık

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APA	SIDIR GÜLSEVEN Y, GÜNEY I, SIDIR İ (2015). MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. , 395 - 404.
Chicago	SIDIR GÜLSEVEN Yadigar,GÜNEY IBRAHIM,SIDIR İSA MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. (2015): 395 - 404.
MLA	SIDIR GÜLSEVEN Yadigar,GÜNEY IBRAHIM,SIDIR İSA MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. , 2015, ss.395 - 404.
AMA	SIDIR GÜLSEVEN Y,GÜNEY I,SIDIR İ MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. . 2015; 395 - 404.
Vancouver	SIDIR GÜLSEVEN Y,GÜNEY I,SIDIR İ MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. . 2015; 395 - 404.
IEEE	SIDIR GÜLSEVEN Y,GÜNEY I,SIDIR İ "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES." , ss.395 - 404, 2015.
ISNAD	SIDIR GÜLSEVEN, Yadigar vd. "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES". (2015), 395-404.

APA	SIDIR GÜLSEVEN Y, GÜNEY I, SIDIR İ (2015). MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik, 16(3), 395 - 404.
Chicago	SIDIR GÜLSEVEN Yadigar,GÜNEY IBRAHIM,SIDIR İSA MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik 16, no.3 (2015): 395 - 404.
MLA	SIDIR GÜLSEVEN Yadigar,GÜNEY IBRAHIM,SIDIR İSA MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik, vol.16, no.3, 2015, ss.395 - 404.
AMA	SIDIR GÜLSEVEN Y,GÜNEY I,SIDIR İ MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik. 2015; 16(3): 395 - 404.
Vancouver	SIDIR GÜLSEVEN Y,GÜNEY I,SIDIR İ MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik. 2015; 16(3): 395 - 404.
IEEE	SIDIR GÜLSEVEN Y,GÜNEY I,SIDIR İ "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES." Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik, 16, ss.395 - 404, 2015.
ISNAD	SIDIR GÜLSEVEN, Yadigar vd. "MULTIVARIATE SAR STUDIES ON SOME NOVEL DRUG PRECURSOR BENZOTHIAZOLINONE DERIVATIVES". Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik 16/3 (2015), 395-404.