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

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.