Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors
Gabriela de Lima Menezes,
Katyanna Sales Bezerra,
Jonas Ivan Nobre Oliveira
et al.
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 (… Show more
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