New Hope in the Fight Against Diabetes: Computers Help Find Better Medicines

Diabetes is a big problem around the world, and Type 2 Diabetes (T2DM) has been on the rise for the past 30 years. Currently, doctors use many types of pills to help control blood sugar, like GLP-1 agonists, biguanides, and others. But scientists are now looking at new targets, like a protein called Dipeptidyl peptidase IV (DPP IV), to make better medicines. DPP IV is a special protein in our bodies that helps break down important hormones called incretins, which include glucagon-like peptides (GLP-1). Drugs that can block DPP IV can help keep these hormones in the body longer, which helps control blood sugar.

In this study, scientists used computers to design new DPP IV blockers. They wanted to make these new drugs bind better to the DPP IV protein than the ones we already have, like Sitagliptin and Vildagliptin. They made new molecules based on nicotinic acid and proline, and tested them using computer simulations. The computer tests showed that one of these new molecules, called NA-13, could bind very strongly to the DPP IV protein. It was even better than Sitagliptin, which is currently used. The computer also showed that these new drugs might not change much over time, which is good because it means they could work well in the body.

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