Quantum chemical studies on antimalarial of artemisinin (qinghaosu) derivatives

作     者：JIANG, HL CHEN, KX TANG, Y CHEN, JZ JI, RY 

作者机构：CHINESE ACAD SCISHANGHAI INST MAT MEDSHANGHAI 200031PEOPLES R CHINA 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：1995年第13卷第2期

页      面：131-140页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the"863" High Tech.Program of China 

主　　题：ARTEMISININ (QINGHAOSU) ANTIMALARIAL QUANTUM CHEMISTRY PHARMACOPHORE 

摘      要：In this paper theoretical studies were performed on artemisinin (qinghaosu) derivatives with semiempirical quantum chemical methods AM1 and PM3. The antimalarial activity -logC has an obvious correlation with the net charge of C(16) and bond orders of bonds O(1)-C(10), O(2)-C(6), O(1)-O(2) and O(5)-C(16). According to the calculation results, we derived structure-activity relationship, presented the probable pharmacophore of qinghaosu derivatives and the interaction fashion between the drugs and the plasmodium receptor.