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

Year 2019, Volume: 14 Issue: 1, 150 - 154, 31.05.2019

Çiğdem Karabacak Atay , Tahir Tilki , Bülent Dede

https://doi.org/10.29233/sdufeffd.544174

Cited By: 5

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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