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Journals / Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi / 2026 / Volume: 14 Issue: 1

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

Moleküler Docking Yöntemi ile Bazı Azo Bileşiklerinin Potansiyel Antibakteriyel Özelliklerinin İncelenmesi

Çiğdem Karabacak Atay(BURDUR MEHMET AKİF ERSOY ÜNİVERSİTESİ)0000-0001-7226-9971
Tahir Tilki(SÜLEYMAN DEMİREL ÜNİVERSİTESİ)0000-0002-1040-2375
Bülent Dede(SÜLEYMAN DEMİREL ÜNİVERSİTESİ)0000-0003-1416-7373
Pages
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Publication Date
2019-05-31
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data:Modelling was performed on SwissDock web server using EADock DSS algorithm.
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Conclusion & Impact: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.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Molecular docking · Azo compound · Antibacterial properties

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.

Özet

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.

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Cite This Article

Atay, Ç. K., Tilki, T., Dede, B. (2019). Investigation of Potential Antibacterial Properties of Some Azo Compounds by Molecular Docking Method. Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi, Volume: 14 Issue: 1. https://doi.org/10.29233/sdufeffd.544174

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