Indole-Bearing Azo Compounds: Molecular Docking and in silico ADMET Analysis

Ömer Dilek; Tahir Tilki; Çiğdem Karabacak Atay

Makale detayları

Indole-Bearing Azo Compounds: Molecular Docking and in silico ADMET Analysis

Yazarlar:

Ömer Dilek | Tahir Tilki | Çiğdem Karabacak Atay

Yayıncı:

Hacettepe University

Ana Başlıklar:

Biomolecular Modelling and Design

Dergi:

Hacettepe Journal of Biology and Chemistry Vol.52 Issue 2, pp.129-138

Belge Tipi:

Makale

Yayın Tarihi:

1/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001309541

pISSN:

2687-475X

Anahtar kelimeler:

Özet:

 In this study, the interaction between the 12 indole-bearing azo compounds a-l, which were previously synthesized by our research group, and two proteins, 2XIR and 5TGZ, was investigated using an in silico method. The ligand-protein interaction parameters and quantities were determined via molecular docking simulation studies. Since compound e has the lowest docking scores for both 2XIR and 5TGZ, it was selected for additional research on binding interactions. Both e-2XIR and e-5TGZ had docking scores that were lower than those of the control molecules. ADMET characteristics absorption, distribution, metabolism, excretion, and toxicity were anticipated using the ADMETlab 2.0 and ProTox-II server. Compound b was categorized as having the greatest levels of toxicity, falling into the sixth toxicity class.

 In this study, the interaction between the 12 indole-bearing azo compounds a-l, which were previously synthesized by our research group, and two proteins, 2XIR and 5TGZ, was investigated using an in silico method. The ligand-protein interaction parameters and quantities were determined via molecular docking simulation studies. Since compound e has the lowest docking scores for both 2XIR and 5TGZ, it was selected for additional research on binding interactions. Both e-2XIR and e-5TGZ had docking scores that were lower than those of the control molecules. ADMET characteristics absorption, distribution, metabolism, excretion, and toxicity were anticipated using the ADMETlab 2.0 and ProTox-II server. Compound b was categorized as having the greatest levels of toxicity, falling into the sixth toxicity class.

 In this study, the interaction between the 12 indole-bearing azo compounds a-l, which were previously synthesized by our research group, and two proteins, 2XIR and 5TGZ, was investigated using an in silico method. The ligand-protein interaction parameters and quantities were determined via molecular docking simulation studies. Since compound e has the lowest docking scores for both 2XIR and 5TGZ, it was selected for additional research on binding interactions. Both e-2XIR and e-5TGZ had docking scores that were lower than those of the control molecules. ADMET characteristics absorption, distribution, metabolism, excretion, and toxicity were anticipated using the ADMETlab 2.0 and ProTox-II server. Compound b was categorized as having the greatest levels of toxicity, falling into the sixth toxicity class.

 In this study, the interaction between the 12 indole-bearing azo compounds a-l, which were previously synthesized by our research group, and two proteins, 2XIR and 5TGZ, was investigated using an in silico method. The ligand-protein interaction parameters and quantities were determined via molecular docking simulation studies. Since compound e has the lowest docking scores for both 2XIR and 5TGZ, it was selected for additional research on binding interactions. Both e-2XIR and e-5TGZ had docking scores that were lower than those of the control molecules. ADMET characteristics absorption, distribution, metabolism, excretion, and toxicity were anticipated using the ADMETlab 2.0 and ProTox-II server. Compound b was categorized as having the greatest levels of toxicity, falling into the sixth toxicity class.

Makale detayları

Indole-Bearing Azo Compounds: Molecular Docking and in silico ADMET Analysis

Yazarlar:

Ömer Dilek | Tahir Tilki | Çiğdem Karabacak Atay

Yayıncı:

Hacettepe University

Ana Başlıklar:

Biomolecular Modelling and Design

Dergi:

Hacettepe Journal of Biology and Chemistry Vol.52 Issue 2, pp.129-138

Belge Tipi:

Makale

Yayın Tarihi:

1/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001309541

pISSN:

2687-475X

Molecular docking

2XIR

5TGZ

ADMET

Sayı

Makale detayları

Indole-Bearing Azo Compounds: Molecular Docking and in silico ADMET Analysis

Yazarlar: Ömer Dilek | Tahir Tilki | Çiğdem Karabacak Atay

Yayıncı: Hacettepe University

Ana Başlıklar: Biomolecular Modelling and Design

Dergi: Hacettepe Journal of Biology and Chemistry Vol.52 Issue 2, pp.129-138

Belge Tipi: Makale

Yayın Tarihi: 1/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001309541

pISSN: 2687-475X

Molecular docking

2XIR

5TGZ

ADMET

Sayı

Yazarlar:

Ömer Dilek | Tahir Tilki | Çiğdem Karabacak Atay

Yayıncı:

Hacettepe University

Ana Başlıklar:

Biomolecular Modelling and Design

Dergi:

Hacettepe Journal of Biology and Chemistry Vol.52 Issue 2, pp.129-138

Belge Tipi:

Makale

Yayın Tarihi:

1/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001309541

pISSN:

2687-475X