分子对接软件在药物设计中的应用

发布时间：2018-06-07 08:38

本文选题：药物设计 + 分子对接　；参考：《中国抗生素杂志》2015年03期

【摘要】：近10年来,随着X-射线晶体学和高通量测序等技术的不断发展,越来越多的蛋白晶体结构得到确证,其相应的基因信息也随之公布。蛋白质等生物大分子结构和功能信息的"井喷",产生了愈来愈多的药物靶标,加之计算科学的蓬勃发展亦极大地促进了分子对接和虚拟筛选技术在药物设计领域的应用推广。如今,计算技术已成为药物设计领域的重要手段之一,通过计算机模拟的分子对接运算,研究人员能快速准确地描述药物与靶标间的相互作用,从而缩短了药物研发周期。本文简要介绍了分子对接化学机理、分子表征方法以及3种分子对接机制。同时着重介绍了一些在药物设计中广泛使用的分子对接软件,包括Auto Dock、SLIDE、DOCK以及Auto Dock Vina。这些软件分别采用不同的搜索算法以及打分函数,但其功能较为相似且囊括了分子对接领域的最近研究进展。为了使分子对接过程更为方便快捷,研究者们不断更新计算技术,推出各种图形分析工具。最后,以G蛋白偶联受体和蛋白激酶为例,简要说明分子对接及虚拟筛选领域的部分研究成果。
[Abstract]:In the past 10 years, with the development of X-ray crystallography and high-throughput sequencing, more and more protein crystal structures have been confirmed, and the corresponding gene information has been published. The "blowout" of structural and functional information of biological macromolecules, such as proteins, has produced more and more drug targets. In addition, the vigorous development of computational science has greatly promoted the application of molecular docking and virtual screening techniques in drug design. Nowadays, computational technology has become one of the most important methods in the field of drug design. With the molecular docking operation simulated by computer, researchers can describe the interaction between drug and target quickly and accurately, thus shortening the period of drug development. In this paper, the molecular docking mechanism, molecular characterization and three molecular docking mechanisms are briefly introduced. Some molecular docking software which are widely used in drug design, including Auto Dockl Sidedock and Auto Dock Vina., are also introduced in this paper. These softwares use different search algorithms and scoring functions, but their functions are similar and include the recent research progress in molecular docking. In order to make the molecular docking process more convenient, researchers constantly update the computing technology and develop various graphic analysis tools. Finally, taking G protein coupled receptors and protein kinases as examples, some research results in molecular docking and virtual screening are briefly described.
【作者单位】：成都大学四川抗菌素工业研究所;正大天晴药业集团股份有限公司;
【基金】：四川省科技厅杰出青年基金项目(No.2013JQ0050) 成都大学校青年基金项目(No.2014XQCKS08)
【分类号】：R91

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