Computer-Aided Drug Discovery: Molecular Docking of Diminazene Ligands to DNA Minor Groove,Journal of Chemical Education

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Computer-Aided Drug Discovery: Molecular Docking of Diminazene Ligands to DNA Minor Groove
Journal of Chemical Education ( IF 2.5 ) Pub Date : 2018-03-08 00:00:00 , DOI: 10.1021/acs.jchemed.7b00989
Yana Kholod ₁ , Erin Hoag ₁ , Katlynn Muratore ₁ , Dmytro Kosenkov ₁

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The reported project-based laboratory unit introduces upper-division undergraduate students to the basics of computer-aided drug discovery as a part of a computational chemistry laboratory course. The students learn to perform model binding of organic molecules (ligands) to the DNA minor groove with computer-aided drug discovery (CADD) tools. The purpose of this laboratory unit is to dock diminazene and its derivatives to DNA, to estimate their binding energies, and to elucidate details of DNA–ligand intermolecular interactions. The computational procedure also helps to screen binding capabilities of DNA ligands.

中文翻译：

计算机辅助药物发现：二咪唑配体与DNA小沟的分子对接

报告的基于项目的实验室部门将高等本科生介绍给计算机辅助药物发现的基础知识，并将其作为计算化学实验室课程的一部分。学生将学习使用计算机辅助药物发现（CADD）工具进行有机分子（配体）与DNA小沟的模型结合。该实验室单元的目的是将地那敏及其衍生物与DNA对接，以估计其结合能，并阐明DNA-配体之间的分子间相互作用的详细信息。该计算程序还有助于筛选DNA配体的结合能力。

更新日期：2018-03-08

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