Cyclic voltammetry method waws used to determine the cyclic voltammogram of artemisininderivatives and reduction potentials(RPs)of these compounds were obtained. Combining the determinationresults of Zhang and co-work...Cyclic voltammetry method waws used to determine the cyclic voltammogram of artemisininderivatives and reduction potentials(RPs)of these compounds were obtained. Combining the determinationresults of Zhang and co-workers,QSAR analysis was performed between the activity and reductionpotentials(RPs),which illustrated the antimalarial mechanism of artemisinin analogs, The experimentalresult verified and tested our previous theoretical calculation results.展开更多
On the basis of conformational search for ten huperzine A analogs according to the structure ofAChE active site witll our approach BCSPL,we performed a 3D-QSAR analysis for these compounds usingmolecular modeling and ...On the basis of conformational search for ten huperzine A analogs according to the structure ofAChE active site witll our approach BCSPL,we performed a 3D-QSAR analysis for these compounds usingmolecular modeling and CoMFA method. The calculation results can be used to explain the relationshipbetween the structUre properties and the activities.展开更多
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 ...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.展开更多
文摘Cyclic voltammetry method waws used to determine the cyclic voltammogram of artemisininderivatives and reduction potentials(RPs)of these compounds were obtained. Combining the determinationresults of Zhang and co-workers,QSAR analysis was performed between the activity and reductionpotentials(RPs),which illustrated the antimalarial mechanism of artemisinin analogs, The experimentalresult verified and tested our previous theoretical calculation results.
文摘On the basis of conformational search for ten huperzine A analogs according to the structure ofAChE active site witll our approach BCSPL,we performed a 3D-QSAR analysis for these compounds usingmolecular modeling and CoMFA method. The calculation results can be used to explain the relationshipbetween the structUre properties and the activities.
基金supported by the"863" High Tech.Program of China.
文摘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.
