QSAR建模及其在抗病毒药物设计与筛选中的研究进展  

QSAR Modeling and Its Advances in Antiviral Drug Design and Screening

作　　者：陈硕 李非凡[1] 孙国辉[1] 赵丽娇[1] 钟儒刚[1] CHEN Shuo;LI Fei-fan;SUN Guo-hui;ZHAO Li-jiao;ZHONG Ru-gang(Beijing Key Laboratory of Environmental and Viral Oncology,Faculty of Environment and Life,Beijing University of Technology,Beijing 100124,China)

机构地区：[1]北京工业大学环境与生命学部环境与病毒肿瘤学北京市重点实验室,北京100124

出　　处：《化学试剂》2021年第7期895-905,共11页Chemical Reagents

基　　金：国家自然科学基金资助项目(82003599,21778011);北京市教委科技计划一般项目(KM202110005005);北京市教委重点实验室项目(PXM2015014204500175);北京工业大学博士科研启动基金项目(049000514120550);北京市长城学者支持计划项目(CIT&TCD20180308)。

摘　　要：新药研发往往是一件过程漫长且人力物力投入极大的事情。随着日益严重的环境污染问题对人类生命健康形成的挑战,快速研发高效低毒的药物成为当务之急。定量构效关系(QSAR)在历经几十年的发展后,广泛应用于药物科学领域中,作为药物筛选及其生物活性预测的高效工具,在药物活性、毒性和渗透性预测以及作用机制等研究中发挥重要作用。重点介绍了QSAR建模过程及其近年来在抗病毒药物设计与筛选中的研究进展,并对现阶段QSAR应用的局限性问题进行了分析,展望了其未来的发展方向。The development of new drugs is very time-consuming, labor-intensive and costly.With the environmental pollution, human life health issues becoming more and more severe, rapid development of highly effective and low-toxic drugs has become an urgent task.In the past few decades, quantitative structure-activity relationship(QSAR) modeling has been widely used in the field of pharmaceutical sciences, the method can be used as an efficient tool for drug screening and biological activity prediction, and plays an important role in drug activity prediction, toxicity prediction, drug permeability prediction, mechanism study of action, and so on.We highlighted the progresses of recent researches on the QSAR modeling process and its recent advances in antiviral drug design, and also analyzed the limitations of QSAR applications at this stage, as well as perspectives of its future development.

关 键 词：定量构效关系 抗病毒药物设计 新型冠状病毒 肝炎病毒 人类免疫缺陷病毒 

分 类 号：R99[医药卫生—毒理学]