Article ; Online: In silico molecular modeling and simulations of black tea theaflavins revealed theaflavin-3'-gallate as putative liver X receptor-beta agonist.
Journal of biomolecular structure & dynamics
2023 Volume 41, Issue 22, Page(s) 13015–13028
Abstract: The low constitutive activation of Liver X receptor, an endogenous nuclear receptor with two subtypes (α and β), is a condition lying at the crossroad of cancer and cardiovascular disease. Both natural and synthetic Liver X receptor agonists have ... ...
| Abstract | The low constitutive activation of Liver X receptor, an endogenous nuclear receptor with two subtypes (α and β), is a condition lying at the crossroad of cancer and cardiovascular disease. Both natural and synthetic Liver X receptor agonists have reportedly shown remarkable antiproliferative and atheroprotective effects but the repeated doses of its synthetic ones are also paradoxically associated with hyperlipidaemic effects and neurotoxicity, though attributed to the alpha subtype. This highlights the need for novel, safe, and potent LXR-beta-selective agonists. Hypocholesterolaemic effects of black theaflavins have been widely reported, but data on the exact theaflavin compound (s) responsible for these effects is currently lacking. Neither is information on the possible modulatory effects of the compound (s) on LXR-beta nor its possible implications in the context of drug development for cardiovascular diseases and cancers is explored. On this account, we investigated the potential interaction of four main theaflavin monomers (TF1, TF2A, TF2B & TF3) with human LXR-beta through robust computational modelling that entails molecular docking, free energy calculations and molecular dynamics simulations. The ligands were further profiled ( |
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| MeSH term(s) | Humans ; Tea ; Liver X Receptors ; Molecular Docking Simulation ; Camellia sinensis ; Antioxidants/pharmacology ; Molecular Dynamics Simulation |
| Chemical Substances | Tea ; Liver X Receptors ; theaflavin (1IA46M0D13) ; Antioxidants ; theaflavine gallate (31629-79-5) |
| Language | English |
| Publishing date | 2023-02-02 |
| Publishing country | England |
| Document type | Journal Article |
| ZDB-ID | 49157-3 |
| ISSN | 1538-0254 ; 0739-1102 |
| ISSN (online) | 1538-0254 |
| ISSN | 0739-1102 |
| DOI | 10.1080/07391102.2023.2175264 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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