“Chimera+MolAICal”软件在药物化学教学中的应用——伊马替尼与蛋白酪氨酸激酶的分子对接  

Application of Chimera+MolAICal Software in the Teaching of Medicinal Chemistry:Molecular Docking Simulation Between Imatinib and Protein Tyrosine Kinase

作　　者：臧青民 章烨雯 蒋德旗 吴桂卓 ZANG Qing-Min;ZHANG Ye-Wen;JIANG De-Qi;WU Gui-Zhuo(College of Biology and Pharmacy,Yulin Normal University,Yulin 537000,China)

机构地区：[1]玉林师范学院生物与制药学院,广西玉林537000

出　　处：《化学教育(中英文)》2025年第4期99-107,共9页Chinese Journal of Chemical Education

基　　金：2024年度广西职业教育教学改革研究项目(GXGZJG2024B269)《新质生产力背景下应用型创新人才的培养模式的探索与实践——以玉林师范学院制药工程专业为例》;2023年广西高等教育本科教学改革项目(2023JGB328)《新高考导向之地方生物师范生“三习贯通”实践教学体系构建研究与实践》;2022年玉林师范学院“四新”研究与实践项目(2022xjsx01)《新工科背景下“精药强工”的制药工程课程体系构建与实践》。

摘　　要：探讨了Chimera和MolAICal软件在药物化学教学中的应用。传统药物化学教学往往受限于理论知识的抽象性和学生实践经验的匮乏,故难以有效地培养学生的理解能力和应用能力。为了解决这一问题,将Chimera与MolAICal软件相结合,应用于药物化学教学中。首先介绍了Chimera和MolAICal软件的基本功能和特点,然后通过设计抗癌药物伊马替尼与Bcr-Abl蛋白酪氨酸激酶的分子对接实验,学生们可以直观地观察到药物分子与靶蛋白的结合模式,增强了他们对分子间相互作用的理解。此外,学生通过自主选择最新的苗头化合物进行分子对接拓展实验,进一步加深了学生对药物设计和开发流程的感性认识和理性理解。将Chimera与MolAICal软件融入药物化学教学中,不仅丰富了教学手段,还显著提升了教学效果。This paper mainly explored the application of Chimera and MolAICal software in medicinal chemistry teaching.Traditional medicinal chemistry education is often limited by the abstract nature of theoretical knowledge and the lack of practical experience among students,making it difficult to effectively cultivate students’understanding and application abilities.To address this issue,this paper combined Chimera and MolAICal software for use in medicinal chemistry curriculum.The basic functions and features of Chimera and MolAICal software were introduced initially.Students could visually observe the binding mode between the drug molecule and the target protein,enhancing their understanding of intermolecular interactions through the design of a molecular docking experiment of the anticancer drug imatinib with the Bcr-Abl protein tyrosine kinase.Moreover,by independently selecting the latest hit compound for molecular docking extension experiments,students further deepened their perceptual knowledge and rational understanding of the drug design and development process.The integration of Chimera and MolAICal software into medicinal chemistry teaching not only enriches teaching methods but also significantly improves teaching effectiveness.

关 键 词：MolAICal CHIMERA 伊马替尼 蛋白酪氨酸激酶 分子对接 药物化学教学 

分 类 号：G642.4[文化科学—高等教育学] TQ460.1-4[文化科学—教育学]