In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system
Resveratrol exerts neuroprotective effects that are not only due to anti inflammatory and antioxidant activity but also by launched biogenesis via sirtuin-1 (SIRT1) protein that protects cells from oxidative stress. Resveratrol has low bioavailability due to low aqueous solubility and rapid metaboli...
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| Format: | Article |
| Language: | English |
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University of Kragujevac, Faculty of Science
2024-01-01
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| Series: | Kragujevac Journal of Science |
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| Online Access: | https://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2024/1450-96362401059M.pdf |
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| _version_ | 1841554158301216768 |
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| author | Mitrović Darko Pavlović Nebojša |
| author_facet | Mitrović Darko Pavlović Nebojša |
| author_sort | Mitrović Darko |
| collection | DOAJ |
| description | Resveratrol exerts neuroprotective effects that are not only due to anti inflammatory and antioxidant activity but also by launched biogenesis via sirtuin-1 (SIRT1) protein that protects cells from oxidative stress. Resveratrol has low bioavailability due to low aqueous solubility and rapid metabolism. To improve the pharmacological profile, one of the strategies is the structural modification and selecting an analogue that would activate SIRT1 and improve pharmacokinetics. The aim was to examine the neuroprotective potential of resveratrol analogues through the analysis of the binding affinity to the sirtuin-1 receptor and with improved permeability through the blood-brain barrier. 15 of them have a higher affinity for the target. Four analogues are characterized by better properties including both higher permeability and higher binding affinity for SIRT1 compared to resveratrol. The selected compounds are assumed to have better bioavailability and CNS distribution, and further studies are proposed to confirm their effects and use as neuroprotective agents. |
| format | Article |
| id | doaj-art-0d09915b99c944cd9e87e39bfa2a04fe |
| institution | Kabale University |
| issn | 1450-9636 2466-5509 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | University of Kragujevac, Faculty of Science |
| record_format | Article |
| series | Kragujevac Journal of Science |
| spelling | doaj-art-0d09915b99c944cd9e87e39bfa2a04fe2025-01-08T16:26:47ZengUniversity of Kragujevac, Faculty of ScienceKragujevac Journal of Science1450-96362466-55092024-01-01461597110.5937/KgJSci2400000M1450-96362401059MIn silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous systemMitrović Darko0https://orcid.org/0009-0000-4588-5170Pavlović Nebojša1https://orcid.org/0000-0002-9444-5830University of Novi Sad, Faculty of Medicine, Department of Pharmacy, Novi Sad, SerbiaUniversity of Novi Sad, Faculty of Medicine, Department of Pharmacy, Novi Sad, SerbiaResveratrol exerts neuroprotective effects that are not only due to anti inflammatory and antioxidant activity but also by launched biogenesis via sirtuin-1 (SIRT1) protein that protects cells from oxidative stress. Resveratrol has low bioavailability due to low aqueous solubility and rapid metabolism. To improve the pharmacological profile, one of the strategies is the structural modification and selecting an analogue that would activate SIRT1 and improve pharmacokinetics. The aim was to examine the neuroprotective potential of resveratrol analogues through the analysis of the binding affinity to the sirtuin-1 receptor and with improved permeability through the blood-brain barrier. 15 of them have a higher affinity for the target. Four analogues are characterized by better properties including both higher permeability and higher binding affinity for SIRT1 compared to resveratrol. The selected compounds are assumed to have better bioavailability and CNS distribution, and further studies are proposed to confirm their effects and use as neuroprotective agents.https://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2024/1450-96362401059M.pdfmolecular dockingresveratrolsirtuin-1neuroprotector |
| spellingShingle | Mitrović Darko Pavlović Nebojša In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system Kragujevac Journal of Science molecular docking resveratrol sirtuin-1 neuroprotector |
| title | In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system |
| title_full | In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system |
| title_fullStr | In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system |
| title_full_unstemmed | In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system |
| title_short | In silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system |
| title_sort | in silico approach in the development of structural analogues of resveratrol with improved distribution in the central nervous system |
| topic | molecular docking resveratrol sirtuin-1 neuroprotector |
| url | https://scindeks-clanci.ceon.rs/data/pdf/1450-9636/2024/1450-96362401059M.pdf |
| work_keys_str_mv | AT mitrovicdarko insilicoapproachinthedevelopmentofstructuralanaloguesofresveratrolwithimproveddistributioninthecentralnervoussystem AT pavlovicnebojsa insilicoapproachinthedevelopmentofstructuralanaloguesofresveratrolwithimproveddistributioninthecentralnervoussystem |