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, John Fontenele Araújo, Douglas Soares Galvão, Roosevelt Alves da Silva, Marielena Vogel Saivish, Umberto Laino Fulco
ARTIGO
Inglês
Agradecimentos: This work was partially financed by the Brazilian Research Agencies CAPES and CNPq. We would like to thank the Núcleo de Processamento de Alto Desempenho (NPAD) of the Universidade Federal do Rio Grande do Norte for allowing us to use their computer facilities. DSG acknowledges the...
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Agradecimentos: This work was partially financed by the Brazilian Research Agencies CAPES and CNPq. We would like to thank the Núcleo de Processamento de Alto Desempenho (NPAD) of the Universidade Federal do Rio Grande do Norte for allowing us to use their computer facilities. DSG acknowledges the Center for Computational Engineering Sciences (CCES) at Unicamp for financial support through the FAPESP/CEPID Grant 2013/08293-7
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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...
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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, we described new meaningful interactions with Gly108/Gly121, Val111/Val124, and Val191/Val204. Our results provide insights into receptor-ligand recognition's structural and energetic determinants and suggest potential strategies for designing more optimized molecules. This study enhances our understanding of receptor-ligand interactions and offers implications for future drug development
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COORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPES
CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQ
FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
2013/08293-7
Aberto
Bezerra, Katyanna Sales
Autor
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, John Fontenele Araújo, Douglas Soares Galvão, Roosevelt Alves da Silva, Marielena Vogel Saivish, Umberto Laino Fulco
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, John Fontenele Araújo, Douglas Soares Galvão, Roosevelt Alves da Silva, Marielena Vogel Saivish, Umberto Laino Fulco
Fontes
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Scientific reports v. 14, n. 1, n. art. 10922, p. 1-17, May 2024 |