In silico ADME and target prediction studies of Alogliptin as drug molecule.

Abstract

Alogliptin is an oral hypoglycemic agent selective inhibitor of the dipeptidyl peptidase-4 (DPP-4) enzyme. Inhibition of DPP-4 increases the levels of the incretin hormones glucagon-like peptide 1 (GLP-1) and glucose-dependent insulinotropic polypeptide (GIP) by preventing their degradation. The main goal is to study the predicted and experimental properties of absorption, distribution, metabolism, and elimination (ADME), compare them, examine predicted targets, and understand the use of SwissADME in designing other drug molecules. SwissADME, an online tool for ADME prediction, was used together with Swiss Target Prediction to understand drug targets. In addition, we obtained experimental data from the available scientific literature. Molecular docking studies against human DPP-4 were also conducted. We found similarities between the predicted and experimental data; however, some errors depended on the test conditions. The results are interpreted in the first half of the article. We describe the predicted ADME properties of Alogliptin, and based on the results, we can conclude that these tools can be used to predict other drug molecules similarly. It can also reconfigure and manufacture several different formulations of the drug based on predictive data.