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Can Resveratrol Influence the Activity of 11β-Hydroxysteroid Dehydrogenase Type 1? A Combined In Silico and In Vivo Study.

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Title: Can Resveratrol Influence the Activity of 11β-Hydroxysteroid Dehydrogenase Type 1? A Combined In Silico and In Vivo Study.
Authors: Novak, Jurica1,2 (AUTHOR) jurica.novak@biotech.uniri.hr, Tseilikman, Vadim E.3 (AUTHOR), Tseilikman, Olga B.3,4 (AUTHOR), Lazuko, Svetlana S.5 (AUTHOR), Belyeva, Lyudmila E.6 (AUTHOR), Rahmani, Azam7 (AUTHOR), Fedotova, Julia8 (AUTHOR) jurica.novak@biotech.uniri.hr
Source: Pharmaceuticals (14248247). Feb2023, Vol. 16 Issue 2, p251. 17p.
Subject Terms: *RESVERATROL, *HIGH-calorie diet, *MOLECULAR dynamics, *MAZE tests, *POST-traumatic stress disorder, *PLANT polyphenols, *LIGAND binding (Biochemistry)
Abstract: The enzyme 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD-1) is an NADPH-dependent reductase, responsible for the activation of cortisol by reducing cortisone. Resveratrol (RES), a type of natural polyphenol, is reported to be able to slow the progression of cancer and cardiovascular disease and improve the health of mice on a high-calorie diet. In this article, we applied molecular docking and molecular dynamics simulations to investigate the possibility of binding RES to 11β-HSD-1. The 11β-HSD-1:RES complex is stable on the μs time scale, and backbone RMSD-based clustering identified three conformations. Special attention was paid to the interaction pattern between the ligand and the target molecule, revealing hydrogen bonds between the hydroxyl group of RES and Thr124, as well as hydrophobic interactions responsible for the binding. In vivo studies demonstrated the ability of resveratrol at a dose of 40 mg/kg to reduce 11β-HSD-1 activity in the liver of rats under conditions of experimental post-traumatic stress disorder (PTSD), as well as in non-stressed animals. In both cases, the resveratrol-induced reduction in 11β-HSD-1 activity was accompanied by an increase in plasma corticosterone levels and a decrease in anxiety levels in the plus maze test. [ABSTRACT FROM AUTHOR]
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  Data: Can Resveratrol Influence the Activity of 11β-Hydroxysteroid Dehydrogenase Type 1? A Combined In Silico and In Vivo Study.
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  Data: <searchLink fieldCode="AR" term="%22Novak%2C+Jurica%22">Novak, Jurica</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> jurica.novak@biotech.uniri.hr</i><br /><searchLink fieldCode="AR" term="%22Tseilikman%2C+Vadim+E%2E%22">Tseilikman, Vadim E.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tseilikman%2C+Olga+B%2E%22">Tseilikman, Olga B.</searchLink><relatesTo>3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lazuko%2C+Svetlana+S%2E%22">Lazuko, Svetlana S.</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Belyeva%2C+Lyudmila+E%2E%22">Belyeva, Lyudmila E.</searchLink><relatesTo>6</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rahmani%2C+Azam%22">Rahmani, Azam</searchLink><relatesTo>7</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Fedotova%2C+Julia%22">Fedotova, Julia</searchLink><relatesTo>8</relatesTo> (AUTHOR)<i> jurica.novak@biotech.uniri.hr</i>
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  Data: <searchLink fieldCode="JN" term="%22Pharmaceuticals+%2814248247%29%22">Pharmaceuticals (14248247)</searchLink>. Feb2023, Vol. 16 Issue 2, p251. 17p.
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  Data: *<searchLink fieldCode="DE" term="%22RESVERATROL%22">RESVERATROL</searchLink><br />*<searchLink fieldCode="DE" term="%22HIGH-calorie+diet%22">HIGH-calorie diet</searchLink><br />*<searchLink fieldCode="DE" term="%22MOLECULAR+dynamics%22">MOLECULAR dynamics</searchLink><br />*<searchLink fieldCode="DE" term="%22MAZE+tests%22">MAZE tests</searchLink><br />*<searchLink fieldCode="DE" term="%22POST-traumatic+stress+disorder%22">POST-traumatic stress disorder</searchLink><br />*<searchLink fieldCode="DE" term="%22PLANT+polyphenols%22">PLANT polyphenols</searchLink><br />*<searchLink fieldCode="DE" term="%22LIGAND+binding+%28Biochemistry%29%22">LIGAND binding (Biochemistry)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The enzyme 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD-1) is an NADPH-dependent reductase, responsible for the activation of cortisol by reducing cortisone. Resveratrol (RES), a type of natural polyphenol, is reported to be able to slow the progression of cancer and cardiovascular disease and improve the health of mice on a high-calorie diet. In this article, we applied molecular docking and molecular dynamics simulations to investigate the possibility of binding RES to 11β-HSD-1. The 11β-HSD-1:RES complex is stable on the μs time scale, and backbone RMSD-based clustering identified three conformations. Special attention was paid to the interaction pattern between the ligand and the target molecule, revealing hydrogen bonds between the hydroxyl group of RES and Thr124, as well as hydrophobic interactions responsible for the binding. In vivo studies demonstrated the ability of resveratrol at a dose of 40 mg/kg to reduce 11β-HSD-1 activity in the liver of rats under conditions of experimental post-traumatic stress disorder (PTSD), as well as in non-stressed animals. In both cases, the resveratrol-induced reduction in 11β-HSD-1 activity was accompanied by an increase in plasma corticosterone levels and a decrease in anxiety levels in the plus maze test. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Pharmaceuticals (14248247) is the property of MDPI and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/ph16020251
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        Text: English
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      – SubjectFull: MAZE tests
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              Text: Feb2023
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