Bazı Sülfonamid Bileşiklerinin Moleküler Yerleştirme Yöntemiyle Antibakteriyel Özelliklerinin Belirlenmesi

Abstract

Antibakteriyel çağı başlatan sülfonamid bileşiği olan Prontosil, ticari olarak temin edilebilen ilk antibakteriyel ajandır. Sülfonamid fonksiyonel grupları, antibakteriyel ilaçların ilk duyurulmasından bu yana tıbbi kimyada önem kazanmıştır. Sentetik sülfonamidler genel olarak biyolojik sistemlerdeki bakteriyel enfeksiyonların tedavisinde kullanıldığı gibi mantar önleyici, iltihap önleyici antioksidan, diüretikler, karbonik anhidrazlar, antitümör vb olarakta kullanılmaktadırlar. Çok çeşitli biyolojik uygulamaları nedeniyle biyoloji ve tıpta yüksek merak uyandırmıştır.
Bu çalışmada, daha önceki bir çalışmada sentezlenen sülfonamid türevi bileşiklerin potansiyel antibakteriyel özelliklerini araştırmak için moleküler yerleştirme çalışmaları uygulanmıştır. Kenetlenme olasılığı, moleküler yerleştirmeyi de gerçekleştiren Autodock 4.2 kodu ile analiz edildi. E. coli β-ketoasil-asil taşıyıcı protein sentaz III'ün (KAS III, PDB ID: 1HNJ) aktif bölgesindeki sülfonamid bileşiklerinin yerleştirme simülasyonları, olası bağlanma modellerini ve engelleyici etkileri belirlemek için gerçekleştirilmiştir. Yerleştirme sonuçları, ticari bir antibakteriyel madde olarak kullanılan triklosan ile de karşılaştırıldı. Moleküler yerleştirme sonuçlarını analiz etmek için Biovia Discovery Studio Visualizer 2020 ve Autodock 4.2 yazılımı kullanıldı.
Çalışmada kullanılan 3, 4, 5 ve 6 isimli sülfanamidlerin KAS III enzimine bağlanma enerjileri sırasıyla -6,94, -7,22, -7,76, -8,13 bulunmuştur. Moleküler docking çalışmasının sonucu bu sülfonamid türevlerinin potansiyel antibakteriyel özelliğe sahip olabileceğini göstermiştir.

Keywords

• Moleküler yerleştirme
• Sulfonamid
• Antibakteriyel özellikler

Determination of Antibacterial Properties of Some Sulfonamide Compounds by Molecular Docking

Abstract

Prontosil, the sulfonamide compound that started the antibacterial era, was the first commercially available antibacterial agent. Sulfonamide functional groups have gained importance in medicinal chemistry since the first announcement of antibacterial drugs. Synthetic sulfonamides are generally used for the treatment of bacterial infections in biological systems, as well as antifungal, anti-inflammatory antioxidant, diuretics, carbonic anhydrases, antitumor and so on. It has aroused high curiosity in biology and medicine due to its wide range of biological applications.
In this study, molecular docking studies were applied to investigate the potential antibacterial properties of sulfonamide derivative compounds synthesized in previous study. The binding energies was anaylzed by Autodock 4.2 code which also performed molecular docking. Docking simulations of sulfonamide compounds at the active site of E. coli β-ketoacyl-acyl carrier protein synthase III (KAS III, PDB ID: 1HNJ) were performed to determine possible binding patterns and inhibitory effects. Docking results were also compared with triclosan used as a commercial antibacterial agent. Biovia Discovery Studio Visualizer 2020 and Autodock 4.2 software were used to analyze results of molecular docking.
The binding energies of 3, 4, 5 and 6 sulfonamides used in the study to KAS III enzyme were found to be -6.94, -7.22, -7.76, -8.13, respectively. As a result of molecular docking study, these sulfonamide derivatives may have potential antibacterial properties.

Keywords

• Molecular docking
• Sulfonamide
• Antibacterial properties

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