Şeker hastalığı üzerinde quercetin, gallik asit, oleanolik asit ve ursolik asitin in siliko analizi

Abstract

Amaç: Diyabet, pankreatik β hücrelerinin yeterli seviyede insülin üretememesin ya da üretilen insülinin vücut tarafından etkili şekilde kullanılamaması sonucu ortaya çıkan bir hastalıktır. IDF diyabet atlasının verilerine göre 2021’de dünya çapında 20-79 yaş aralığında 537 milyon diyabetli hasta olduğu ve bu sayının 2030’da 643 milyon, 2045’te ise 783 milyon olmasının beklendiği bildirilmiştir. Bu derece ciddi düzeyde olan diyabet hastalığını kontrol altına alabilmek için bilim insanları çeşitli tedavi yöntemleri bulmaya çalışmaktadır. Bunlardan biri de doğal tedavilerdir. Bu çalışmada, antidiyabetik özelliklere sahip quercetin, gallik asit, oleanolik asit ve ursolik asidin diyabetle ilişkili renin, katepsin-d, T-PA, leptin, MASP-2, FABP4 proteinlerine afinite değerleri araştırıldı. Yöntem: Moleküler docking analizi için öncelikle UCSF Chimera 1.15 yazılımı ile proteinlerden istenmeyen kalıntılar ve zincirler silinmiş ve polar hidrojen atomları eklenerek docking için hazırlanmıştır. Daha sonra ligand olarak kullanılan kuersetin, gallik asit, oleanolik asit ve ursolik asit minimum enerji konformasyonuna getirilmiştir. Moleküler yerleştirme için hazırlanan protein ve ligand, Autodock Tools 1.5.6 yazılımı ile analiz edildi. Moleküler yerleştirme sonuçları, BIOVIA Discovery Studio ve protein plus yazılımı ile görüntülendi. Ayrıca ADME analizi için pkCSM yazılımı kullanılmıştır. Sonuç: Sonuç olarak, quercetin diğer üç flavonoidden daha etkili bulunmuştur.

Keywords

• flavonoidler
• şeker hastalığı
• ADME
• moleküler yerleştirme

In silico analysis of quercetin, gallic acid, oleanolic acid, and ursolic acid on diabetes mellitus

Abstract

Objective: Diabetes is a disease that occurs due to pancreatic β cells failing to produce enough insulin or the inability to use the produced insulin effectively in the body. According to the data of the IDF diabetes atlas, it has been reported that there are 537 million diabetic patients aged 20-79 worldwide in 2021 and this number is expected to reach 643 million in 2030 and 783 million in 2045. To control diabetes at such a severe level, scientists are trying to find various treatment methods. One of them is natural treatments. In this study, the affinity values of quercetin, gallic acid, oleanolic acid and ursolic acid, which have antidiabetic properties, to diabetes-related renin, cathepsin-d, T-PA, leptin, MASP-2, FABP4 proteins were investigated. Methods: For molecular docking analysis, unwanted residues and chains were deleted from the proteins with UCSF Chimera 1.15 software and prepared for docking by adding polar hydrogen atoms. Next, quercetin, gallic acid, oleanolic acid and ursolic acid used as ligands were brought to minimum energy conformation. Protein and ligands prepared for molecular docking were analyzed with Autodock Tools 1.5.6 software. Molecular docking results were viewed with BIOVIA Discovery Studio and protein plus software. Moreover, pkCSM software was used for ADME analysis. Conclusion: As a result, quercetin was found to be more effective than the other three flavonoids.

Keywords

• flavonoids
• diabetes mellitus
• ADME
• molecular docking

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