茶黄素
肝X受体
化学
兴奋剂
背景(考古学)
药理学
生物信息学
核受体
生物化学
受体
生物
转录因子
抗氧化剂
基因
古生物学
多酚
作者
Temidayo Olamide Adigun,Ammar Usman Danazumi,Haruna Isiyaku Umar,Asiat Na’Allah,Mutiu A. Alabi,Wisdom O. Joel,Adepeju Aberuagba,Omokolade Oluwaseyi Alejolowo,Joy O. Bamidele,Olakunle S. Omotayo,Oluwatobi Ayodeji Medayedupin
标识
DOI:10.1080/07391102.2023.2175264
摘要
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 (in silico) for absorption, distribution, metabolism, excretion, and toxicological properties. Our result revealed theaflavin TF2B as a putative LXR-beta agonist, possibly responsible for the widely observed hypocholesterolaemic effect in black tea. This finding, while encouraging, needs to be experimentally verified in wet studies.Communicated by Ramaswamy H. Sarma.
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