一系列 '-取代 3-(1,3,7-三甲基黄嘌呤-8-基硫代)丙酰肼的定量结构-神经毒性评估和体外神经保护及 MAO-B 抑制活性评价。
Quantitative Structure-Neurotoxicity Assessment and In Vitro Evaluation of Neuroprotective and MAO-B Inhibitory Activities of Series '-substituted 3-(1,3,7-trimethyl-xanthin-8-ylthio)propanehydrazides.
机构信息
Laboratory of Drug Metabolism and Drug Toxicity, Department of Pharmacology, Pharmacotherapy and Toxicology, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria.
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Street, 1000 Sofia, Bulgaria.
出版信息
Molecules. 2022 Aug 20;27(16):5321. doi: 10.3390/molecules27165321.
The neurotoxic, neuroprotective and MAO-B inhibitory effects of series '-substituted 3-(1,3,7-trimethyl-xanthin-8-ylthio)propanehydrazides are evaluated. The results indicate compounds '-(2,3-dimethoxybenzylidene)-3-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1-purin-8-ylthio)propanehydrazide () and '-(2-hydroxybenzylidene)-3-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1-purin-8-ylthio)propanehydrazide () as most perspective. The performed QSTR analysis identified that the decreased lipophilicity and smaller dipole moments of the molecules are the structural features ensuring lower neurotoxicity. The obtained results may be used as initial information in the further design of (xanthinyl-8-ylthio)propanhydrazides with potential MAOB inhibitory effect and pronounced neuroprotection.
研究了一系列'-取代的 3-(1,3,7-三甲基黄嘌呤-8-基硫代)丙酰肼的神经毒性、神经保护和 MAO-B 抑制作用。结果表明，化合物 '-(2,3-二甲氧基苯亚甲基)-3-(1,3,7-三甲基-2,6-二氧代-2,3,6,7-四氢-1-嘌呤-8-基硫代)丙酰肼()和 '-(2-羟基苯亚甲基)-3-(1,3,7-三甲基-2,6-二氧代-2,3,6,7-四氢-1-嘌呤-8-基硫代)丙酰肼()是最有前途的化合物。进行的 QSTR 分析确定，分子的疏水性降低和偶极矩减小是确保较低神经毒性的结构特征。所得结果可作为进一步设计具有潜在 MAOB 抑制作用和显著神经保护作用的 (黄嘌呤基-8-基硫代)丙酰肼的初始信息。
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