S-ALKİL 4-(4-KLOROFENİL)-5-(PİROL-2-İL)-1,2,4-TRİAZOL-3-TİYOL TÜREVLERİNİN SENTEZİ VE ÖZELLİKLERİ

Year 2023, , 1020 - 1032, 20.09.2023

Andrey Gotsulya , Serhii Fedotov , Olena Zınych , Tetiana Trofımova , Tetiana Brytanova

https://doi.org/10.33483/jfpau.1280492

Abstract

Amaç: Çalışmanın amacı, pirol ve 1,2,4-triazole dayalı gelecek vaat eden heterosiklik sistemlerin sentezi için etkili yöntemler geliştirmektir. Belirtilen hedefin gerçekleştirilmesi sürecinde 10 yeni S-alkil 4-(4-klorofenil)-5-(pirol-2-il)-1,2,4-triazol-3-tiyol türevi sentezlenmiştir..
Gereç ve Yöntem: Sentezlenen bileşiklerin kimyasal yapıları element analiz, 1H NMR, LC-MS teknikleri ile karakterize edildi. Sentezlenen maddelerin biyolojik potansiyeli moleküler yerleştirme yöntemi ve ADME analizi ile tahmin edildi.
Sonuç ve Tartışma: S-alkil 4-(4-klorofenil)-5-(pirol-2-il)-1,2,4-triazol-3-tiyol türevlerinin sentezi için optimal bir yöntem geliştirilmiştir. Moleküler modelleme çalışmalarında, bileşiklerin bazı açılardan bilinen ilaçlara benzer olduğu bulunmuştur. Her molekülün kristal yapıdaki siklooksijenaz-2 ve lanosterol-14α-demetilaz aktif bölgesi ile etkileşimi in silico olarak değerlendirildi. Sentezlenen bileşiklerin bir kısmı için farmakokinetik parametreler ADME analizi ile tahmin edildi.

Keywords

1,2,4-triazol, ADME analizi, moleküler modelleme, sentez

SYNTHESIS AND PROPERTIES OF S-ALKYL 4-(4-CHLOROPHENYL)-5-(PYRROLE-2-YL)-1,2,4-TRIAZOLE-3-THIOL DERIVATIVES

Abstract

Objective: The aim of the work was to develop effective methods for the synthesis of promising heterocyclic systems based on pyrrole and 1,2,4-triazole. In the process of realizing of this aim, 10 new S-alkyl 4-(4-chlorophenyl)-5-(pyrrole-2-yl)-1,2,4-triazole-3-thiol derivatives were synthesized.
Material and Method: Chemical structures of synthesized compounds were characterized with elemental analysis, 1H-NMR, LC-MS techniques. The biological potential of the synthesized substances was estimated by the molecular docking method and ADME analysis.
Result and Discussion: An optimum method for the synthesis of S-alkyl 4-(4-chlorophenyl)-5-(pyrrole-2-yl)-1,2,4-triazole-3-thiol has been developed. In molecular modeling studies, the compounds were found to be similar to known drugs in some respects. The interaction of each molecule with the crystal structures of cyclooxygenase-2, lanosterol-14α-demethylase in the active site was considered in silico. Pharmacokinetic parameters for a number of the synthesized compounds have been predicted by ADME analysis.

Keywords

1,2,4-triazole, ADME analysis, docking, synthesis

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