title: Molecular modeling of the binding of 5-substituted 2'-deoxyuridine substrates to thymidine kinase of herpes simplex virus type-1.
abstract: In an earlier study, De Winter and Herdewijn (J. Med. Chem. 1996, 37, 4727-4737) studied the binding of various 5-substituted 2'-deoxyuridine substrates to thymidine kinase of herpes simplex virus type-1. They used a computational procedure that achieves good correlation with experimentally determined IC50 values. We applied an alternative procedure to the same deoxyuridine substrates, using only three readily calculated quantities-the binding energy, the molecular surface area, and a flexibility factor. Our simplified method achieves the same degree of correlation with the IC50 values as did the earlier procedure. We then applied this procedure to examine the binding of various 5-substituted pyrimidine 1,5-anhydrohexitol substrates to thymidine kinase.
authors.affiliation: Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602-5700, USA.
authors.forename: Douglas G
authors.initials: DG
authors.lastname: Harris
authors.forename: Jianyin
authors.initials: J
authors.lastname: Shao
authors.forename: Benjamin D
authors.initials: BD
authors.lastname: Morrow
authors.forename: S Scott
authors.initials: SS
authors.lastname: Zimmerman
mesh_terms: D003857:Deoxyuridine / Q000737:chemistry* / Q000378:metabolism*; D018259:Herpesvirus 1, Human / Q000201:enzymology*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011485:Protein Binding; D013937:Thymidine Kinase / Q000378:metabolism*
chemical_list: D008024:Ligands; D013937:Thymidine Kinase; D003857:Deoxyuridine