Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis
Abstract The pineal melatonin (N-acetyl-5-methoxytryptamine) is a molecule associated in a way or another with probably all physiological systems, aiming to fulfil its functional integrative roles in central nervous system activity, sleep and wakefulness cycles, energy metabolism and thermoregulatio...
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| Format: | Article |
| Language: | English |
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Instituto Internacional de Ecologia
2022-08-01
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| Series: | Brazilian Journal of Biology |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1519-69842022000100709&tlng=en |
| _version_ | 1811341926203392000 |
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| author | V. G. Borges J. E. Gabriel |
| author_facet | V. G. Borges J. E. Gabriel |
| author_sort | V. G. Borges |
| collection | DOAJ |
| description | Abstract The pineal melatonin (N-acetyl-5-methoxytryptamine) is a molecule associated in a way or another with probably all physiological systems, aiming to fulfil its functional integrative roles in central nervous system activity, sleep and wakefulness cycles, energy metabolism and thermoregulation, immune, reproductive, endocrine, cardiovascular, respiratory and excretory systems. Within this context, the present study aimed to assess in silico the formation of complexes between ligand melatonin and other potential receptor proteins by molecular docking analyses. The main steps established in this experimental procedure were: a) search and selection of the 3D structure of the melatonin from DrugBank; b) search and selection of 3D structures of other target receptor proteins using STRING, protein BLAST and database PDB; and c) formation of the complexes between melatonin and receptors selected using AutoDock4.0 server by molecular docking analyses. High reliability score and significant similarity were only identified between type 1B melatonin and alpha-2A adrenergic receptor. Thus, molecular docking assays were carried out using ligand melatonin and crystallographic structures of the alpha-2A adrenergic receptor coupled to an antagonist (ID PDB 6kux) and a partial agonist (ID PDB 6kuy) available in the database PDB. Binding energy values of -6.79 and -6.98 kcal/mol and structural stability by non-covalent intermolecular interactions were predicted during the formation of complexes between melatonin and alpha-2A adrenergic receptor 6kux and 6kuy, respectively. In this way, the findings described in current study may indicate strong interactions between melatonin and adrenoceptors, suggesting its possible partial agonist effect on the activation of the alfa-2A adrenergic receptor. |
| first_indexed | 2024-04-13T19:02:32Z |
| format | Article |
| id | doaj.art-839bfd06e02b4218a441021d44352ba6 |
| institution | Directory Open Access Journal |
| issn | 1678-4375 |
| language | English |
| last_indexed | 2024-04-13T19:02:32Z |
| publishDate | 2022-08-01 |
| publisher | Instituto Internacional de Ecologia |
| record_format | Article |
| series | Brazilian Journal of Biology |
| spelling | doaj.art-839bfd06e02b4218a441021d44352ba62022-12-22T02:34:03ZengInstituto Internacional de EcologiaBrazilian Journal of Biology1678-43752022-08-018210.1590/1519-6984.261624Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysisV. G. Borgeshttps://orcid.org/0000-0003-1132-2219J. E. Gabrielhttps://orcid.org/0000-0002-7870-4468Abstract The pineal melatonin (N-acetyl-5-methoxytryptamine) is a molecule associated in a way or another with probably all physiological systems, aiming to fulfil its functional integrative roles in central nervous system activity, sleep and wakefulness cycles, energy metabolism and thermoregulation, immune, reproductive, endocrine, cardiovascular, respiratory and excretory systems. Within this context, the present study aimed to assess in silico the formation of complexes between ligand melatonin and other potential receptor proteins by molecular docking analyses. The main steps established in this experimental procedure were: a) search and selection of the 3D structure of the melatonin from DrugBank; b) search and selection of 3D structures of other target receptor proteins using STRING, protein BLAST and database PDB; and c) formation of the complexes between melatonin and receptors selected using AutoDock4.0 server by molecular docking analyses. High reliability score and significant similarity were only identified between type 1B melatonin and alpha-2A adrenergic receptor. Thus, molecular docking assays were carried out using ligand melatonin and crystallographic structures of the alpha-2A adrenergic receptor coupled to an antagonist (ID PDB 6kux) and a partial agonist (ID PDB 6kuy) available in the database PDB. Binding energy values of -6.79 and -6.98 kcal/mol and structural stability by non-covalent intermolecular interactions were predicted during the formation of complexes between melatonin and alpha-2A adrenergic receptor 6kux and 6kuy, respectively. In this way, the findings described in current study may indicate strong interactions between melatonin and adrenoceptors, suggesting its possible partial agonist effect on the activation of the alfa-2A adrenergic receptor.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1519-69842022000100709&tlng=enligand-receptor complexbinding energyintermolecular interactionsin silico prediction |
| spellingShingle | V. G. Borges J. E. Gabriel Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis Brazilian Journal of Biology ligand-receptor complex binding energy intermolecular interactions in silico prediction |
| title | Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis |
| title_full | Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis |
| title_fullStr | Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis |
| title_full_unstemmed | Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis |
| title_short | Assessment of melatonin-alpha adrenergic receptor complexes by molecular docking analysis |
| title_sort | assessment of melatonin alpha adrenergic receptor complexes by molecular docking analysis |
| topic | ligand-receptor complex binding energy intermolecular interactions in silico prediction |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1519-69842022000100709&tlng=en |
| work_keys_str_mv | AT vgborges assessmentofmelatoninalphaadrenergicreceptorcomplexesbymoleculardockinganalysis AT jegabriel assessmentofmelatoninalphaadrenergicreceptorcomplexesbymoleculardockinganalysis |