DESIGN, SYNTHESIS AND MOLECULAR DOCKING OF SOME DERIVATIVES OF 9-METHYLPYRAZOLO[1,5-d][1,2,4]TRIAZOLO [3,4-f][1,2,4]TRIAZINE-3-THIOL

Öz

Objective: The purpose of the work was to elaboration effective techniques for the synthesis of advanced condensed heterocyclic systems based on pyrazole and 1,2,4-triazole. In the process of realizing the set goal, a number of new pyrazolo[1,5-d][1,2,4]triazolo[3,4-f][1,2,4]triazines have been synthesized.
Material and Method: Identity of synthesized compounds has been confirmed by elemental analysis, 1H-NMR, LC-MS techniques. The pharmacological potential of the obtained substances has been determined by molecular docking method.

Result and Discussion: The optimal conditions for the preparation of pyrazolo[1,5-d][1,2,4]triazolo[3,4-f][1,2,4]triazines has been determined. Based on the results of molecular docking, a row of substances with high potential for anti-inflammatory and antifungal activity has been identified. In silico studies were carried out using the models of cyclooxygenase-2, lanosta-8,24-dien-3β-ol 14α-demethylase, anaplastic lymphoma kinase.

Anahtar Kelimeler

• 1,2-diazole
• 1,2,4-triazole
• chemistry
• molecular docking
• transformation

BAZI 9-METİLPİRAZOLO[1,5-d][1,2,4]TRİAZOLO[3,4-f][1,2,4]TRİAZİN-3-TİYOL TÜREVLERİNİN TASARIMI, SENTEZİ VE MOLEKÜLER YERLEŞTİRİLMESİ

Öz

Amaç: Çalışmanın amacı, pirazol ve 1,2,4-triazole dayalı gelecek vaat eden kondanse heterosiklik sistemlerin sentezi için etkili yöntemler geliştirmektir. Belirlenen hedefi gerçekleştirme sürecinde, bir dizi yeni pirazolo[1,5-d][1,2,4]triazolo[3,4-f][1,2,4]triazin sentezlenmiştir.
Gereç ve Yöntem: Sentezlenen bileşiklerin yapısı, element analizi, 1H-NMR, LC-MS teknikleri ile doğrulanmıştır. Elde edilen maddelerin farmakolojik potansiyeli moleküler modelleme yöntemi ile belirlenmiştir.

Sonuç ve Tartışma: Pirazolo[1,5-d][1,2,4]triazolo[3,4-f][1,2,4]triazinlerin hazırlanması için optimal koşullar belirlendi. Moleküler yerleştirme sonuçlarına dayanarak, anti-inflamatuar ve antifungal aktivite için yüksek potansiyele sahip bir dizi madde tanımlanmıştır. Siklooksijenaz-2, lanosta-8,24-dien-3β-ol 14α-demetilaz, anaplastik lenfoma kinazlarının modelleri kullanılarak in siliko çalışmalar yürütülmüştür.

Anahtar Kelimeler

• 1,2-diazol
• 1,2,4-triazol
• dönüşüm
• kimya
• moleküler yerleştirme

Kaynakça

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