SYNTHESIS AND IN SILICO STUDIES OF PYRIMIDINE-SULFONATE HYBRID COMPOUNDS

Öz

In this study, four novel pyrimidine-sulfonate hybrid molecules (6a-d) were synthesized and characterized using spectroscopic techniques. The interactions affinity values of 6a-6d with enzymes acetylcholinesterase, glutathione s-transferase, pancreatic lipase and tyrosinase were calculated by means of molecular docking. Of the acetylcholinesterase, the affinity values of all compounds except 6d were observed to be better than the standard donepezil. These four synthesized compounds exhibited stronger inhibition activity against other enzymes—glutathione s-transferase, pancreatic lipase, and tyrosinase—than the standards used. The physicochemical properties, drug-likeness, and effects on biological systems of the 6a-6d were investigated by using Swissadme and PreADMET programs. Based on the results of in silico studies, it can be said that compound 6a has potential as a drug for the treatment of Alzheimer's, obesity, and skin diseases, and as a good glutathione s transferase inhibitor.

Anahtar Kelimeler

• ADMET
• Molecular docking
• Pyrimidine compounds
• Sulfonate derivatives

Etik Beyan

The study is complied with research and publication ethics.

PİRİMİDİN-SÜLFONAT HİBRİT BİLEŞİKLERİNİN SENTEZİ VE İN SİLİKO ÇALIŞMALARI

Öz

Bu çalışmada, dört yeni pirimidin-sülfonat hibrit molekülü (6a-d) sentezlendi ve spektroskopik teknikler kullanılarak karakterize edildi. 6a-6d'nin asetilkolinesteraz, glutatyon s-transferaz, pankreatik lipaz ve tirozinaz enzimleri ile etkileşim afinite değerleri moleküler kenetleme yoluyla hesaplandı. Asetilkolinesteraz için, 6d hariç tüm bileşiklerin afinite değerlerinin standart donepezilden daha iyi olduğu gözlemlendi. Bu dört sentezlenen bileşik, diğer enzimlere (glutatyon s-transferaz, pankreatik lipaz ve tirozinaz) karşı kullanılan standartlardan daha güçlü inhibisyon aktivitesi sergiledi. 6a-6d'nin fizikokimyasal özellikleri, ilaç benzerliği ve biyolojik sistemler üzerindeki etkileri Swissadme ve PreADMET programları kullanılarak araştırıldı. Bilgisayar ortamında yapılan çalışmaların sonuçlarına dayanarak, bileşik 6a'nın Alzheimer, obezite ve cilt hastalıklarının tedavisinde ve iyi bir glutatyon s-transferaz inhibitörü olarak potansiyel bir ilaç olduğu söylenebilir.

Anahtar Kelimeler

• ADMET
• Moleküler Kenetlenme
• Pirimidin bileşikleri
• Sülfonat türevleri

Etik Beyan

Çalışma, araştırma ve yayın etiği kurallarına uygun olarak yürütülmüştür.

Kaynakça

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