Molecular Docking Simulation to Predict Inhibitors Against Zinc Transporters

Zinc is one of the essential elements required by our body for normal functioning. This zinc concentration inside the cell is maintained by a particular type of protein called zinc transporter (ZnT). These transporters actively transport zinc ions outside the cells and playplay an important role in diabetes. ZnT is present in the pancreatic β cells plasma membrane, and , and overexpression of ZnT results in a high insulin secretion in the body and results in a decrease in the glucose concentration in the body (hypoglycemia). Therefore, regulating the zinc concentration inside the cell can help in regulating the cells can help in regulating insulin secretion and can potentially control diabetes. In the current work, we have utilized molecular docking simulations to screen 5249 chemical compounds that can bind and inhibit these proteins. The Zinc20 database was used to download the 3D structure of the ligands. Based on our studies, we have predicted five chemical compounds (ligands) that bind strongly to the periplasmic opening of the ZnT. The binding of these ligands to the opening of the ZnT will impede zinc transport, helping in regulating insulin secretion and contributing to diabetes management. In addition, based on the physical properties of the ligands, all of them show strong interactions and drug-likeliness. Understanding the mechanism of inhibitor binding will shed light on treating diseases like diabetes.