title: 3D-QSAR analysis of sialyltransferase inhibitors.
abstract: A predictive 3D-QSAR model that correlates the biological activities with the chemical structures of a series of sialyltransferase inhibitors, exemplified by the sugar:nucleotide derivatives, was developed by means of comparative molecular field analysis (CoMFA). The resulting cross-validated value (q(2)=0.629), non-cross-validated value (r(2)=0.965) and standard error of estimate (SEE=0.288) indicate that the obtained pharmacophore model indeed mimics the steric and electrostatic environment where inhibitors bind to the enzyme. The developed model also possesses promising predictive ability as discerned by the testing on the external test set, and should be useful to further understand the molecular nature of inhibitor-enzyme interactions and to aid in the design of more potent sialyltransferase inhibitors.
authors.affiliation: The State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Science, Peking University, Xue Yuan Road #38, 100083, Beijing, China. xinshan@mail.bjm.edu.cn
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Wang
authors.forename: Youhong
authors.initials: Y
authors.lastname: Niu
authors.forename: Xiaoping
authors.initials: X
authors.lastname: Cao
authors.forename: Liangren
authors.initials: L
authors.lastname: Zhang
authors.forename: Li He
authors.initials: LH
authors.lastname: Zhang
authors.forename: Xin Shan
authors.initials: XS
authors.lastname: Ye
mesh_terms: D001665:Binding Sites; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D012799:Sialyltransferases / Q000037:antagonists & inhibitors*
chemical_list: D004791:Enzyme Inhibitors; D012799:Sialyltransferases