Four Schiff bases derived from o vanillin and amino acids have been synthesized and characterized by elemental analysis and IR. The conformations of four Schiff bases have been studied using molecular dynamics and qua...Four Schiff bases derived from o vanillin and amino acids have been synthesized and characterized by elemental analysis and IR. The conformations of four Schiff bases have been studied using molecular dynamics and quantum chemistry analysis approaches. The results revealed that the trans CN with R configuration of the title compounds are more stable than their S configuration and there was a negative charge hole in the Schiff base, which shows the high possibility of forming stable complexe because metal ion is easy to enter this negative charge hole.展开更多
substituted 6 aza 2’ deoxyuridines are inhibitors of herps simplex virius type 1 thymidine kinase (HSV 1 TK). In this paper, the semiempirical self consistent field PM3 calculations have been undertaken for two typic...substituted 6 aza 2’ deoxyuridines are inhibitors of herps simplex virius type 1 thymidine kinase (HSV 1 TK). In this paper, the semiempirical self consistent field PM3 calculations have been undertaken for two typical HSV 1 TK inhibitors: compound (I) and (II)(to see Fig.1). Their active sites have been discussed on the basis of studies of electronic structure and correlative analysis. The molecular docking between the two inhibitors and HSV 1 TK active center has also been carried out. It is found that the major binding forces between the two inhibitors and enzyme arise from hydrogen bonding interactions and lipophilic stacking interactions. The result may be used for rational molecular design of new and more potent HSV 1 TK inhibitors.展开更多
An O-Vanillin-methionine Schiff Base complex with copper(Ⅱ) has been synthesized under a mild condition. The complex has been characterized by elemental analysis, UV, FT-IR, TG-DTA and XRD. The crystal structure of t...An O-Vanillin-methionine Schiff Base complex with copper(Ⅱ) has been synthesized under a mild condition. The complex has been characterized by elemental analysis, UV, FT-IR, TG-DTA and XRD. The crystal structure of the complex belongs to monoclinic, with space group C2/C, a=2.070 4(12) nm, b=1.431 9(8) nm, c=2.812 9(11) nm, β=133.15(2)°, V=6.084(5) nm 3, Z=8, D c= 0.998 Mg/m 3, F(000)=1 836, final R=0.121 8. The results revealed it is a tetranuclear copper(Ⅱ) complex.展开更多
文摘Four Schiff bases derived from o vanillin and amino acids have been synthesized and characterized by elemental analysis and IR. The conformations of four Schiff bases have been studied using molecular dynamics and quantum chemistry analysis approaches. The results revealed that the trans CN with R configuration of the title compounds are more stable than their S configuration and there was a negative charge hole in the Schiff base, which shows the high possibility of forming stable complexe because metal ion is easy to enter this negative charge hole.
文摘substituted 6 aza 2’ deoxyuridines are inhibitors of herps simplex virius type 1 thymidine kinase (HSV 1 TK). In this paper, the semiempirical self consistent field PM3 calculations have been undertaken for two typical HSV 1 TK inhibitors: compound (I) and (II)(to see Fig.1). Their active sites have been discussed on the basis of studies of electronic structure and correlative analysis. The molecular docking between the two inhibitors and HSV 1 TK active center has also been carried out. It is found that the major binding forces between the two inhibitors and enzyme arise from hydrogen bonding interactions and lipophilic stacking interactions. The result may be used for rational molecular design of new and more potent HSV 1 TK inhibitors.
文摘An O-Vanillin-methionine Schiff Base complex with copper(Ⅱ) has been synthesized under a mild condition. The complex has been characterized by elemental analysis, UV, FT-IR, TG-DTA and XRD. The crystal structure of the complex belongs to monoclinic, with space group C2/C, a=2.070 4(12) nm, b=1.431 9(8) nm, c=2.812 9(11) nm, β=133.15(2)°, V=6.084(5) nm 3, Z=8, D c= 0.998 Mg/m 3, F(000)=1 836, final R=0.121 8. The results revealed it is a tetranuclear copper(Ⅱ) complex.
