title: Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitors.
abstract: Discovery of Cdc25B phosphatase inhibitors has been actively pursued with the aim to develop anticancer agents. We have been able to identify eight novel Cdc25B inhibitors by means of a computer-aided drug design protocol involving the virtual screening with docking simulations under consideration of the effects of ligand solvation in the binding free energy function. Structural features relevant to the interactions of the newly identified inhibitors with the active-site residues of Cdc25B are also discussed in detail.
authors.affiliation: Department of Bioscience and Biotechnology, Sejong University, Seoul 143-747, Republic of Korea.
authors.forename: Hwangseo
authors.initials: H
authors.lastname: Park
authors.forename: Minghua
authors.initials: M
authors.lastname: Li
authors.forename: Jungeun
authors.initials: J
authors.lastname: Choi
authors.forename: Hyeongjin
authors.initials: H
authors.lastname: Cho
authors.forename: Seung Wook
authors.initials: SW
authors.lastname: Ham
mesh_terms: D000970:Antineoplastic Agents / Q000494:pharmacology*; D020134:Catalytic Domain; D002626:Chemistry, Pharmaceutical / Q000379:methods; D020650:Combinatorial Chemistry Techniques; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000494:pharmacology; D006801:Humans; D020128:Inhibitory Concentration 50; D008024:Ligands; D008956:Models, Chemical; D012997:Solvents; D013329:Structure-Activity Relationship; D013678:Technology, Pharmaceutical / Q000379:methods; D020687:cdc25 Phosphatases / Q000037:antagonists & inhibitors* / Q000737:chemistry
chemical_list: D000970:Antineoplastic Agents; D004791:Enzyme Inhibitors; D008024:Ligands; D012997:Solvents; D020687:cdc25 Phosphatases