4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor
Yıl: 2022 Cilt: 15 Sayı: 1 Sayfa Aralığı: 168 - 182 Metin Dili: İngilizce DOI: 10.18185/erzifbed.973326 İndeks Tarihi: 09-08-2022
4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor
Öz: We applied the Klopman Index, the Local Reactive Descriptor (LRD), for 3-Dimensional (3D) interactions between the Ligand-Receptor (L-R), for some new pyrrole derivatives as antituberculosis agents for 4-Dimensional Quantitative Structure-Activity Relationship (4D-QSAR) investigations. The parameters of the receptor side belonging to the Pharmacophore (Pha), which consists of the interaction points suggested between L-R, were calculated in the Molecular Conformer Electron Topological (MCET) method we developed based on the LRD values on the ligand side. After the 4D-QSAR model was established with the Leave One Out Cross-Validation (LOO-CV) technique on the molecules in the training set, the model was confirmed on the molecules in the external test set. Statistical results obtained from both sets, Q2 = 0.875 and Rext2 = 0.918, respectively, were evaluated as satisfactory.
Anahtar Kelime: Klopman İndeksi Tanımlayıcısını Kullanarak Bazı Yeni Pirol Türevlerinin 4D-QSAR Analizi
Öz: Ligand-Reseptör (L-R) arasındaki 3 Boyutlu (3D) etkileşimler için yeni olarak kullanmaya başladığımız Yerel Reaktif Tanımlayıcı (LRD) olan Klopman İndeksi’ni antitüberküloz ajanlar olarak bazı yeni pirol türevlerinde 4D-QSAR incelemeleri için uyguladık. L-R arasında ileri sürülen etkileşim noktalarından oluşan farmakofora (Pha) ait reseptör tarafının parametreleri, ligand tarafındaki LRD değerlerine bağlı olarak geliştirdiğimiz MCET yönteminde hesaplandı. Eğitim setindeki moleküller üzerinde “Birini Dışarıda Bırak-Çapraz Doğrula” (LOO-CV) tekniği ile 4D-QSAR modeli kurulduktan sonra harici test setindeki moleküller üzerinde model doğrulandı. Her iki setten elde edilen istatistik sonuçları, sırasıyla, Q2=0.875 ve Rext2=0.918 değerleri tatmin edici olarak değerlendirildi.
Anahtar Kelime: Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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| APA | KIZILCAN D, TÜRKMENOĞLU B, Güzel Y, ASLAN E (2022). 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. , 168 - 182. 10.18185/erzifbed.973326 |
| Chicago | KIZILCAN DİLEK ŞEYMA,TÜRKMENOĞLU BURÇİN,Güzel Yahya,ASLAN ERTUĞRUL 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. (2022): 168 - 182. 10.18185/erzifbed.973326 |
| MLA | KIZILCAN DİLEK ŞEYMA,TÜRKMENOĞLU BURÇİN,Güzel Yahya,ASLAN ERTUĞRUL 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. , 2022, ss.168 - 182. 10.18185/erzifbed.973326 |
| AMA | KIZILCAN D,TÜRKMENOĞLU B,Güzel Y,ASLAN E 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. . 2022; 168 - 182. 10.18185/erzifbed.973326 |
| Vancouver | KIZILCAN D,TÜRKMENOĞLU B,Güzel Y,ASLAN E 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. . 2022; 168 - 182. 10.18185/erzifbed.973326 |
| IEEE | KIZILCAN D,TÜRKMENOĞLU B,Güzel Y,ASLAN E "4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor." , ss.168 - 182, 2022. 10.18185/erzifbed.973326 |
| ISNAD | KIZILCAN, DİLEK ŞEYMA vd. "4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor". (2022), 168-182. https://doi.org/10.18185/erzifbed.973326 |
| APA | KIZILCAN D, TÜRKMENOĞLU B, Güzel Y, ASLAN E (2022). 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 15(1), 168 - 182. 10.18185/erzifbed.973326 |
| Chicago | KIZILCAN DİLEK ŞEYMA,TÜRKMENOĞLU BURÇİN,Güzel Yahya,ASLAN ERTUĞRUL 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 15, no.1 (2022): 168 - 182. 10.18185/erzifbed.973326 |
| MLA | KIZILCAN DİLEK ŞEYMA,TÜRKMENOĞLU BURÇİN,Güzel Yahya,ASLAN ERTUĞRUL 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.15, no.1, 2022, ss.168 - 182. 10.18185/erzifbed.973326 |
| AMA | KIZILCAN D,TÜRKMENOĞLU B,Güzel Y,ASLAN E 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2022; 15(1): 168 - 182. 10.18185/erzifbed.973326 |
| Vancouver | KIZILCAN D,TÜRKMENOĞLU B,Güzel Y,ASLAN E 4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2022; 15(1): 168 - 182. 10.18185/erzifbed.973326 |
| IEEE | KIZILCAN D,TÜRKMENOĞLU B,Güzel Y,ASLAN E "4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor." Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 15, ss.168 - 182, 2022. 10.18185/erzifbed.973326 |
| ISNAD | KIZILCAN, DİLEK ŞEYMA vd. "4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor". Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi 15/1 (2022), 168-182. https://doi.org/10.18185/erzifbed.973326 |
