Application of Chimera+MolAICal Software in the Teaching of Medicinal Chemistry: Molecular Docking Simulation Between Imatinib and Protein Tyrosine Kinase
Abstract 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.
ZANG Qing-Min, ZHANG Ye-Wen, JIANG De-Qi, WU Gui-Zhuo. Application of Chimera+MolAICal Software in the Teaching of Medicinal Chemistry: Molecular Docking Simulation Between Imatinib and Protein Tyrosine Kinase[J]. Chinese Journal of Chemical Education, 2025, 46(4): 99-107.
