Molecular Dynamic Simulations of the Human and Rat Monocarboxylate Transporters

The Monocarboxylate (MCT) transporters represent a fourteen-membered class of transmembrane proteins in the mammalian species. The MCT1, a component of this class, is studied for its function as a transporter of lactate across the cell. This protein has been identified as a target for novel anticancer drug development. Cancerous cells undergo glycolysis, producing lactic acid that is transported out of the cell by the MCT1 protein. Inhibiting MCT1 would result in lactic acid remaining in the cell, and the cancerous cell would therefore undergo apoptosis. Starting from reported crystalline structures, human and rat MCT1 proteins were simulated. After 50 ns of simulation using explicit water molecules as solvent, the radius of gyration and clustering structures were analyzed. These analyses help to understand the dynamics of the protein in solution.The results could be useful in protein-docking simulations and aid drug design.