Using4-[(1-naphthylamino)phenylmethylene]-5-methyl-2-phenyl-2H-pyrazol-3(4H)one(L),its Co (Ⅱ) complex was synthesized and characterized by IR and UV in which the ligand as a-1valence bidentate with Co (Ⅱ) form2∶1complex.X-ray structure analysis indicates that the Co (Ⅱ) ion is coordinated with oxygen atoms of pyrazolinon,nitrogen atoms of imine and oxygen atoms of DMF molecules to form a distorted six-coordination octahedron.π - π reciprocity and aromatic stack interaction are observed.There are no intra-and inter-hydrogen bond in the crys-tal and the complexes are held together by electronic and Van der Waals forces.
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.
