Investigation of Potential Antibacterial Properties of Some Azo Compounds by Molecular Docking Method

Abstract

In this study, molecular docking studies were applied to three azo dyes, 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (A), 2-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (B) and 2-[(5-amino-3-methyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid (C), which synthesized in our previous studies, to investigate their potential antibacterial properties. Modelling was performed on SwissDock web server using EADock DSS algorithm. Docking simulations of ligands (A, B and C) were performed into the E. coli beta-ketoacyl-acyl carrier protein synthase III (KAS III) active site to determine the probable binding conformations and inhibitory effects. Docking results were also compared with triclosan used as a commercial antibacterial agent and it was found that compound B had the best antibacterial property.

Keywords

• Molecular docking,Azo compound,Antibacterial properties,Protein

Moleküler Docking Yöntemi ile Bazı Azo Bileşiklerinin Potansiyel Antibakteriyel Özelliklerinin İncelenmesi

Abstract

Bu çalışmada, önceki çalışmalarımızda sentezlediğimiz  üç azo boyarmaddenin, 2 - [(3,5-diamino-1H-pirazol-4-il)diazenil]-5-nitrobenzoik asit (A), 2-[(3,5)-dimetil-1H-pirazol-4-il) diazenil]-5-nitrobenzoik asit (B) ve 2-[(5-amino-3-metil-1H-pirazol-4-il) diazenil]-5-nitrobenzoik asit (C), potansiyel antibakteriyel özelliklerini araştırmak için moleküler doking çalışmaları yapıldı. Modelleme, SwissDock web sunucusunda EADock DSS algoritması kullanılarak gerçekleştirildi. Olası bağlanma konformasyonları ve inhibe edici etkileri belirlemek için E. coli beta-ketoaçil-açil taşıyıcı protein sentaz III (KAS III) aktif bölgesine ligandların (A, B ve C) bağlanma simülasyonları yapıldı. Doking sonuçları ayrıca ticari bir antibakteriyel madde olarak kullanılan triklosan ile karşılaştırıldı ve B bileşiğinin en iyi antibakteriyel özelliğe sahip olduğu bulundu.

Keywords

• Moleküler kenetlenme,Azo bileşik,Antibakteriyel özellikler,Protein

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