4D-QSAR Analysis of Some New Pyrrole Derivatives Using Klopman Index Descriptor

Objective & Hypothesis: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.

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Key Findings & Data: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.

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Conclusion & Impact:Statistical results obtained from both sets, Q2 = 0.875 and Rext2 = 0.918, respectively, were evaluated as satisfactory.

🔬Design:Modeling & Simulation

📍Scope:Comprehensive Sample

⚙️Variables:4D-QSAR · Klopman İndeks · LRD

Abstract

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.

Özet

Öz Ligand-Reseptör (L-R) arasındaki 3 Boyutlu (3-Dimensional,3D) etkileşimler için yeni olarak kullanmaya başladığımız Yerel Reaktif Tanımlayıcı (Local Reactive Descriptor, 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 (Pharmacophore, Pha) ait reseptör tarafının parametreleri, ligand tarafındaki LRD değerlerine bağlı olarak geliştirdiğimiz MCET yönteminde hesaplandı. Eğitim setindeki moleküller üzerinde Leave One Out Cross-Validation (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.

Keywords

4D-QSAR Klopman İndeks LRD MCET Klopman Index MCET.

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Cite This Article

KIZILCAN, D. Ş., 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, Cilt: 15 - Sayı: 1, 168–182. https://ajindex.com/articles/386141

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References (1)

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