左苯丙胺在多巴胺第三受体通道中传输
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- 英文论文题名：Transmitting of Levo-Benzedrine through Molecular Channels within D_3R
- 论文作者：谢炜 ; 徐泽人 ; 王明
- 英文论文作者：XIE Wei ; XUZe-Ren ; WANG Ming ; XU Si-Chuan ; Key Laboratory of Education Ministry for Medicinal Chemistry of Natural Resource ; College of Chemical Science and Technology ; Yunnan University
- 年：2016
- 作者机构：云南大学化学科学与工程学院自然资源药物化学教育部重点实验室;
- 论文关键词：左苯丙胺 ; 多巴胺第三受体 ; 分子动力学 ; 自由能 ; 生物膜
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十八分会：化学生物学
- 语种：中文
- 分类号：R971
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十八分会 ; 化学生物学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：130k
- 原文格式：D
- 会议级别：全国
摘要
左旋苯丙胺(又称左苯丙胺,RAT)在临床上被用于治疗多种病症,作用在中枢神经细胞多巴胺受体上,同时它具有依赖性和成瘾性。为了探讨RAT被用作药物的药理和成瘾机制,我们分子模拟获得RAT与多巴胺第三受体(D3R)复合蛋白优化结构,~1并且采用伞形样本平均力势(PMF)方法和卵磷脂脂质分子模拟生物膜,分子动力学模拟获得RAT在D3R结构中分子通道运动轨迹和自由能变化。RAT通过D3R结构中的功能分子通道,朝细胞外方向传输运动的自由能变化为91.4 kJ.mol~(-1)。RAT通过D3R结构中的保护分子通道,~2朝细胞双层膜方向传输运动的自由能变化为117.7 kJ.mol~(-1)。自由能数值表明RAT分子更容易通过D3R结构中的功能分子通道,发挥其功能作用,增大功能多巴胺分子的释放,导致包括依赖性和成瘾性多种功能效果.~3结果表明RAT被用作药物的药理和成瘾机制与它在多巴胺受体中的分子通道上传输动力学和机制有关联。
Levo-Benzedrine(or called L-Benzedrine or RAT) acts in dopamine receptors of central nerve cell.In clinic,RAT is used to treat a variety of diseases;meanwhile,it has dependence and addiction.In order to investigate the pharmacology and addiction mechanism of RAT as a medication,we have studied and obtained the change of free energy for RAT to transmit toward the outside of cell along the functioning molecular channel within D_3R is 91.4kJ.mol~(-1).The change of free energy for RAT to transmit into the POPC phospholipid bilayer membrane along the protecting molecular channel within D_3R is 117.7 kJ.mol~(-1).The values of free energy suggest that RAT is more likely to pass the functioning molecular channel within D_3R for exerting its molecular functions and to increase the release of functioning dopamine molecules,which result in a variety of functional effects by RAT including dependence and addiction.
Levo-Benzedrine(or called L-Benzedrine or RAT) acts in dopamine receptors of central nerve cell.In clinic,RAT is used to treat a variety of diseases;meanwhile,it has dependence and addiction.In order to investigate the pharmacology and addiction mechanism of RAT as a medication,we have studied and obtained the change of free energy for RAT to transmit toward the outside of cell along the functioning molecular channel within D_3R is 91.4kJ.mol~(-1).The change of free energy for RAT to transmit into the POPC phospholipid bilayer membrane along the protecting molecular channel within D_3R is 117.7 kJ.mol~(-1).The values of free energy suggest that RAT is more likely to pass the functioning molecular channel within D_3R for exerting its molecular functions and to increase the release of functioning dopamine molecules,which result in a variety of functional effects by RAT including dependence and addiction.
引文
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[2]Zhang,J.W.;Bian,F.Y.;Shi,G.J.;Xu,S.C.Acta Phys.-Chim.Sin.2014,30(1):183.
[3]Xie,W.;Xu,Z.R.;Wang,M.;Xu,S.C,Acta Phys.-Chim.Sin.2016,32:online.
[2]Zhang,J.W.;Bian,F.Y.;Shi,G.J.;Xu,S.C.Acta Phys.-Chim.Sin.2014,30(1):183.
[3]Xie,W.;Xu,Z.R.;Wang,M.;Xu,S.C,Acta Phys.-Chim.Sin.2016,32:online.