Computer-Aided Drug Design for the Organic Chemistry Laboratory Using Accessible Molecular Modeling Tools
Computer-Aided Drug Design for the Organic Chemistry Laboratory Using Accessible Molecular Modeling Tools
复制标题
DOI：
10.1021/acs.jchemed.9b00592
复制
发表时间：
2020-03-10
影响因子：
3
通讯作者：
Yoder, Ryan J.
中科院分区：
文献类型：
--
作者：
Acuna, Valeria V.;Hopper, Rachel M.;Yoder, Ryan J.
药物设计和开发是当前研究的中心重点。因此，在各种化学和生物学领域攻读学位的学生必须在课程的早期接触研究和开发过程。有机化学实验室课程，需要在生物学和相关领域的许多预科专业学位课程，非常适合第一次介绍对药物开发至关重要的过程。虽然研究和开发的所有组成部分将包括大量的课程，侧重于配体设计的方面，药物研究和开发的一个重要方面，由分子建模（计算机辅助药物设计），是理想的多周项目在第二学期有机实验室课程。通过使用免费的，可访问的在线软件，如PatchDock，Chimera和SwissADME，学生们通过一个可管理的药物设计项目，重点是从已知的治疗方法中产生乙酰胆碱酯酶（AChE）的非共价抑制剂。学生不仅对接自己独特的抑制剂，而且还通过SwissADME建模收集重要的毒理学数据点。总的来说，学生有机会看到药物设计过程的功能超出了复杂的有机分子的合成在一个类似研究的环境。
Drug design and development is a central thrust of current research. Thus, it is imperative that students pursuing degrees in a variety of chemical and biological fields become exposed to the research and development process early in their curriculum. The organic chemistry laboratory course, required for many prehealth professional degree programs in biology and related fields, is well-suited for a first introduction to processes critical to the development of pharmaceuticals. While all of the components of research and development would encompass a multitude of coursework, focusing on aspects of ligand design, an important aspect of drug research and development, led by molecular modeling (computer-aided drug design), is ideal for a multiweek project during the second semester organic laboratory course. By using free, accessible online software like PatchDock, Chimera, and SwissADME, students are led through a manageable drug design project focused on generating noncovalent inhibitors of acetylcholinesterase (AChE) derived from known therapeutics. Not only do students dock their own unique inhibitors, but also they are led through gathering important toxicological data points through modeling with SwissADME. Overall, students are given the opportunity to see features of the drug design process beyond the synthesis of complex organic molecules within a research-like environment.