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

Year 2024, Volume: 52 Issue: 2, 129 - 138, 01.04.2024

Ömer Dilek , Tahir Tilki , Çiğdem Karabacak Atay

https://doi.org/10.15671/hjbc.1381196

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.

Keywords

Molecular docking, 2XIR, 5TGZ, ADMET

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