Quantum mechanics insights into melatonin and analogs binding to melatonin MT₁ and MT₂ receptors.

ABSTRACT: Melatonin receptors MT₁ and MT₂ are G protein-coupled receptors that mediate the effects of melatonin, a hormone involved in circadian rhythms and other physiological functions. Understanding the molecular interactions between these receptors and their ligands is crucial for developing novel therapeutic agents. In this study, we used molecular docking, molecular dynamics simulations, and quantum mechanics calculation to investigate the binding modes and affinities of three ligands: melatonin (MLT), ramelteon (RMT), and 2-phenylmelatonin (2-PMT) with both receptors. Based on the results, we identified key amino acids that contributed to the receptor-ligand interactions, such as Gln181/194, Phe179/192, and Asn162/175, which are conserved in both receptors. Additionally,

SUBMITTER: de Lima Menezes G 

PROVIDER: S-EPMC11091226 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature