<br/>A simulation of the process of a phenyl ligand binding to a monocarboxylate transporter (MCT) was carried out, based on previous studies suggesting that blocking the MCT could stop the proliferation of cancer cells. Comparative simulations of the binding of a previously synthesized phenyl compound in human MCT1 and rat MCT1 were performed as a control. Using computational chemistry techniques, binding sites were located, and the identities and distances of the closest interacting amino acid residues were determined. The effect of the transporter structures was studied by comparing an MCT1 human structure and two rat MCT1 structures. The comparison of the docking structures demonstrated that the closest residues differed among all the structures. This suggests that the docking simulation is highly dependent on the initial structures. Molecular dynamics studies could lead to a more comprehensive understanding of binding, likely also assisting experimentalists in the design of more effective anticancer molecules.

Protein docking of a phenyl ligand with potential anti-cancer effects in monocarboxylate transporter 1 (MCT1): A computational chemistry study

ACS Spring 2022

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