JAK3激酶小分子抑制剂虚拟筛选设计技术的相关研究进展  

Research Progress on Virtual Screening Design Techniques for Small Molecule Inhibitors of JAK3 Kinase

作　　者：迟宪昊 邓兴龙 

机构地区：[1]浙江师范大学含氟新材料研究所,浙江 金华

出　　处：《药物化学》2025年第1期107-117,共11页Hans Journal of Medicinal Chemistry

摘　　要：JAK抑制剂因能够抑制JAK/STAT信号通路从而治疗炎症和自身免疫疾病,逐渐成为药物研究领域的热点,但面对庞大的潜在药物分子如何有效地筛选从而得到有效的药物分子仍然面临着挑战。因此通过计算机辅助处理分子信息,并结合分子对接、药代动力学、分子动力学、机器学习等相关技术进行药物分子的虚拟筛选从而为接下来的药物合成,生物测试等提供重要的研究思路,本文主要综述使用计算机辅助药物设计技术在JAK小分子抑制剂研究中的相关进展,介绍其相关的设计思路,并对计算机辅助药物设计的发展前景做出展望。JAK inhibitors, which can suppress the JAK/STAT signaling pathway to treat inflammatory and autoimmune diseases, have gradually become a hot topic in the field of drug research. However, faced with a vast number of potential drug molecules, effectively screening to obtain effective drug molecules still poses a significant challenge. Therefore, by using computer-aided processing of molecular information, combined with related technologies such as molecular docking, pharmacokinetics, molecular dynamics, and machine learning, to conduct virtual screening of drug molecules, important research ideas are provided for subsequent drug synthesis and biological testing. This article mainly reviews the advancements in the research of JAK small molecule inhibitors using computer-aided drug design techniques, introduces the related design concepts, and offers a perspective on the future development of computer-aided drug design.

关 键 词：JAK3抑制剂 计算机辅助药物设计 分子对接 化学信息学 分子动力学 机器学习 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]