Identification of potential therapeutic targets in type 2 diabetes mellitus (T2DM) based on bioinformatics studies.

Abstract

Type 2 diabetes mellitus is a chronic disease characterized by insulin resistance and dysfunction of the beta cells of the pancreas, resulting in elevated blood glucose levels. Elevated blood glucose levels can lead to disorders of the circulatory, nervous, and immune systems. The aim of this study was to identify potential therapeutic targets by applying bioinformatics techniques and biological databases to study genes that show association and therapeutic potential to treat the disease. Computer-aided drug design methodology was used, molecular docking and virtual screening techniques were applied to identify binding sites with desirable drugability characteristics where chemical compounds and commercial ligands were docked. The docking energy in the different protein-ligand complexes was evaluated, and those with the highest stability were chosen. Virtual screening showed several chemical compounds and commercial drugs whose affinity energy ranged from -9.3 to -9.8 kcal/mol. The protein IRS-1 was identified as a therapeutic target, it presented a protein receptor identified in the Protein Data Bank database with 1QQG with a drugability of 0.84, the compounds Zosuquidar, Rimacalib, Uk432097, Mosapramine, Devazepide and Setipiprant were tested, an average affinity energy of -7. 5 kcal/mol establishing them as possible ligands for the therapeutic target, the toxicity analysis confirmed the application of these compounds and drugs as a possible treatment for the disease.