Indole-Bearing Azo Compounds: Molecular Docking and in silico ADMET Analysis-Reference-Cited by-同舟云学术

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

Published:2024-04-01 Issue:2 Volume:52 Page:129-138
ISSN:2687-475X
Container-title:Hacettepe Journal of Biology and Chemistry
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Author:

Dilek Ömer¹^ORCID,Tilki Tahir²^ORCID,Karabacak Atay Çiğdem³^ORCID

Affiliation:

1. Isparta Uygulamalı Bilimler Üniversitesi, Merkezi Araştırma Laboratuvarı Uygulama ve Araştırma Merkezi

2. SÜLEYMAN DEMİREL ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ

3. BURDUR MEHMET AKİF ERSOY ÜNİVERSİTESİ, EĞİTİM FAKÜLTESİ

Abstract

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.

Publisher

Hacettepe University

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