A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling
A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling
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使用分子模型对成功的中枢神经系统药物进行比较研究
DOI：
10.1021/ed100824u
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发表时间：
2011
影响因子：
3
通讯作者：
W. Menezes
中科院分区：
文献类型：
--
作者：
Hyosub E. Kim;S. Sulaimon;Sandra Menezes;Anne Son;W. Menezes
分子建模是一种强大的工具，用于三维可视化和探索静电力参与药物转运。该工具增强了学生对结构-性质关系的理解，并使他们积极参与课堂。几种中枢神经系统（CNS）药物的分子模型被用来检查影响其穿透血脑屏障能力的因素。从文献中选择具有已知实验log（BB）值[log（BB）= log（Cbrain/Cblood），其中Cbrain和Cblood分别为药物分子在脑和血液中的平衡摩尔浓度]的78种分子，并使用Spartan软件程序构建其三维模型。对于每个分子，使用空间填充模型（PSA%，极性表面积百分比）和静电势图计算极性百分比，该静电势图是从单点能量计算获得的波函数构建的，使用…
Molecular modeling is a powerful tool used for three-dimensional visualization and for exploring electrostatic forces involved in drug transport. This tool enhances student understanding of structure–property relationships, as well as actively engaging them in class. Molecular modeling of several central nervous system (CNS) drugs is used to examine the factors that affect their ability to penetrate the blood–brain barrier. Seventy-eight molecules with known experimental log(BB) values [log(BB) = log(Cbrain/Cblood), where Cbrain and Cblood are the equilibrium molar concentrations of the drug molecule in the brain and the blood, respectively] were selected from the literature and their three-dimensional models constructed using the Spartan software program. For each molecule, the percent polarity was calculated using a space-filling model (PSA%, polar surface area percentage) and an electrostatic potential map that was constructed from the wave function obtained from a single-point energy calculation, usin...
注意力缺陷/多动症治疗药物与外排转运蛋白 P-糖蛋白的相互作用。
影响因子：
5
作者：
Zhu,Hao-Jie;Wang,Jun-Sheng;Donovan,JenniferL;Jiang,Yan;Gibson,BryanB;DeVane,CLindsay;Markowitz,JohnS
通讯作者：
Markowitz,JohnS
影响因子：
2
作者：
Wang, Jun-Sheng;Zhu, Hao-Jie;DeVane, Carl Lindsay
通讯作者：
DeVane, Carl Lindsay