Prediction of Antimicrobial Activities of Benzimidazole Derivatives Containing an Amide Bond Through Molecular Docking Analysis

Turgay Tunç

Makale detayları

Prediction of Antimicrobial Activities of Benzimidazole Derivatives Containing an Amide Bond Through Molecular Docking Analysis

Yazarlar:

Turgay Tunç

Yayıncı:

Manisa Celal Bayar University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.21 Issue 3, pp.131-136

Belge Tipi:

Makale

Yayın Tarihi:

9/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001359112

pISSN:

1305-130X

Anahtar kelimeler:

Özet:

 Gram-positive and Gram-negative bacterial infections are one of the most important causes of illness and death worldwide. Although antibiotics are the primary treatment for these infections, the increase in the number of drug-resistant bacteria has posed a serious threat to public health in a global scale. Benzimidazole derivatives possess a distinctive chemical structure that exhibits a wide range of biological and therapeutic properties, including notable antimicrobial activity. In this study, we performed molecular docking analyses of four benzimidazole derivatives targeting dihydrofolate reductase, DNA gyrase, and 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase enzymes from C. albicans, Escherichia coli, and Staphylococcus aureus. The relative binding free energy of the protein-ligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. The relative binding free energy of the proteinligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. All tested compounds showed good potential as dihydrofolate reductase inhibitors and antifungal activity against Candida albicans. Notably, the compound 9A demonstrates the highest antimicrobial activity. Furthermore, all compounds are anticipated to exhibit greater activity against DNA gyrase in both E. coli and S. aureus compared to their respective cognate ligands. Compounds 9A9B caused higher antimicrobial activity than compounds 10A10B.

 Gram-positive and Gram-negative bacterial infections are one of the most important causes of illness and death worldwide. Although antibiotics are the primary treatment for these infections, the increase in the number of drug-resistant bacteria has posed a serious threat to public health in a global scale. Benzimidazole derivatives possess a distinctive chemical structure that exhibits a wide range of biological and therapeutic properties, including notable antimicrobial activity. In this study, we performed molecular docking analyses of four benzimidazole derivatives targeting dihydrofolate reductase, DNA gyrase, and 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase enzymes from C. albicans, Escherichia coli, and Staphylococcus aureus. The relative binding free energy of the protein-ligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. The relative binding free energy of the proteinligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. All tested compounds showed good potential as dihydrofolate reductase inhibitors and antifungal activity against Candida albicans. Notably, the compound 9A demonstrates the highest antimicrobial activity. Furthermore, all compounds are anticipated to exhibit greater activity against DNA gyrase in both E. coli and S. aureus compared to their respective cognate ligands. Compounds 9A9B caused higher antimicrobial activity than compounds 10A10B.

 Gram-positive and Gram-negative bacterial infections are one of the most important causes of illness and death worldwide. Although antibiotics are the primary treatment for these infections, the increase in the number of drug-resistant bacteria has posed a serious threat to public health in a global scale. Benzimidazole derivatives possess a distinctive chemical structure that exhibits a wide range of biological and therapeutic properties, including notable antimicrobial activity. In this study, we performed molecular docking analyses of four benzimidazole derivatives targeting dihydrofolate reductase, DNA gyrase, and 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase enzymes from C. albicans, Escherichia coli, and Staphylococcus aureus. The relative binding free energy of the protein-ligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. The relative binding free energy of the proteinligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. All tested compounds showed good potential as dihydrofolate reductase inhibitors and antifungal activity against Candida albicans. Notably, the compound 9A demonstrates the highest antimicrobial activity. Furthermore, all compounds are anticipated to exhibit greater activity against DNA gyrase in both E. coli and S. aureus compared to their respective cognate ligands. Compounds 9A9B caused higher antimicrobial activity than compounds 10A10B.

 Gram-positive and Gram-negative bacterial infections are one of the most important causes of illness and death worldwide. Although antibiotics are the primary treatment for these infections, the increase in the number of drug-resistant bacteria has posed a serious threat to public health in a global scale. Benzimidazole derivatives possess a distinctive chemical structure that exhibits a wide range of biological and therapeutic properties, including notable antimicrobial activity. In this study, we performed molecular docking analyses of four benzimidazole derivatives targeting dihydrofolate reductase, DNA gyrase, and 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase enzymes from C. albicans, Escherichia coli, and Staphylococcus aureus. The relative binding free energy of the protein-ligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. The relative binding free energy of the proteinligand complexes were also calculated by the molecular mechanics-generalized born surface area MM-GBSA method. All tested compounds showed good potential as dihydrofolate reductase inhibitors and antifungal activity against Candida albicans. Notably, the compound 9A demonstrates the highest antimicrobial activity. Furthermore, all compounds are anticipated to exhibit greater activity against DNA gyrase in both E. coli and S. aureus compared to their respective cognate ligands. Compounds 9A9B caused higher antimicrobial activity than compounds 10A10B.

Makale detayları

Prediction of Antimicrobial Activities of Benzimidazole Derivatives Containing an Amide Bond Through Molecular Docking Analysis

Yazarlar:

Turgay Tunç

Yayıncı:

Manisa Celal Bayar University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.21 Issue 3, pp.131-136

Belge Tipi:

Makale

Yayın Tarihi:

9/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001359112

pISSN:

1305-130X

Benzimidazole derivatives

amide bonds

molecular docking

antibacterial activityBenzimidazole derivatives

amide bonds

molecular docking

antibacterial activity

Sayı

Makale detayları

Yazarlar: Turgay Tunç

Yayıncı: Manisa Celal Bayar University

Ana Başlıklar: Fiziksel Kimya (Diğer)

Dergi: Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.21 Issue 3, pp.131-136

Belge Tipi: Makale

Yayın Tarihi: 9/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001359112

pISSN: 1305-130X

Sayı

Yazarlar:

Turgay Tunç

Yayıncı:

Manisa Celal Bayar University

Ana Başlıklar:

Fiziksel Kimya (Diğer)

Dergi:

Celal Bayar Üniversitesi Fen Bilimleri Dergisi Vol.21 Issue 3, pp.131-136

Belge Tipi:

Makale

Yayın Tarihi:

9/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001359112

pISSN:

1305-130X