青蒿素C-10和O-11位衍生物抗疟疾三维定量构效关系研究  

3D-QSAR study on C-10 and O-11 artemisinin derivatives for antimalarial activity

作　　者：蒋惠宇 张华[1] 李丽 尚东[3] 王玉林 JIANG Huiyu;ZHANG Hua;LI Li;SHANG Dong;WANG Yulin(School of Chemical Engineering,Dalian University of Technology,Dalian 116024,China;College of Pharmacy,Dalian Medical University,Dalian 116044,China;Clinical Laboratory of Integrative Medicine,First Affiliated Hospital of Dalian Medical University,Dalian 116011,China)

机构地区：[1]大连理工大学化工学院,辽宁大连116024 [2]大连医科大学药学院,辽宁大连116044 [3]大连医科大学附属第一医院中西医结合实验室,辽宁大连116011

出　　处：《沈阳药科大学学报》2020年第9期789-797,共9页Journal of Shenyang Pharmaceutical University

摘　　要：目的建立一个准确、可靠的C-10和O-11位青蒿素衍生物抗疟疾的三维定量构效关系模型,为青蒿素类抗疟药研发提供有效信息。方法应用Discovery Studio中的3D-QSAR模块,以50个已知结构和抗疟疾活性的青蒿素C-10和O-11位衍生物建立一个定量构效关系模型。结果该模型交叉验证系数q^2为0.532,非交叉验证系数r^2为0.997,预测相关系数rpred^2为0.777。结论该模型准确、可靠,可为青蒿素类抗疟药药代动力学性质改善相关结构改造研究提供有效的理论依据。Objective To establish an accurate and reliable 3 D-QSAR model for antimalarial activity of C-10 and O-11 artemisinin derivatives,which could provide effective information for the further development of artemisinin.Methods The 3 D-QSAR studies on 50 C-10 and O-11 artemisinin derivatives were performed using 3 D-QSAR module in Discovery Studio.Results The resulting QSAR model exhibited a high cross-validation coefficient(q^2)of 0.532,a non-cross-validation coefficient(r^2)of 0.997 and a predictive correlation coefficient(r^2pred)of 0.777.Conclusion This model is accurate and reliable,which can provide valid theoretical basis for the studies on the improvement of pharmacokinetics properties of artemisinin derivatives antimalarial drugs.

关 键 词：青蒿素 抗疟疾 定性构效关系 新药设计 

分 类 号：R914[医药卫生—药物化学]