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
We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that e...We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed S(N)2 mechanism. The proposed reaction pathway is consistent with many experimental results.展开更多
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.
文摘We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed S(N)2 mechanism. The proposed reaction pathway is consistent with many experimental results.
