标题：Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1
作者：Zhang, L.;Zhu, H.;Wang, Q.;Fang, H.;Xu, W.;Li, M.
作者机构：[Zhang, L] Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Jinan, Shandong 250012, China;[ Zhu, H] Department of Medicinal 更多
通讯作者地址：[Xu, WF]Shandong Univ, Dept Med Chem, Sch Pharm, Jinan 250012, Shandong, Peoples R China.
来源：Journal of molecular modeling
关键词：Cyclin-dependent kinase 1 (CDK1);Docking;Homology modeling;Molecular dynamic simulation;Pharmacophore identification
摘要：In order to develop promising cyclin dependent kinase 1 inhibitors, homology modeling, docking and molecular dynamic simulation techniques were applied to get insight into the functional and structural properties of cyclin dependent kinase 1 (CDK1). Since there is no reported CDK1 crystal structural data, the three dimensional structure of CDK1 was constructed based on homology modeling. An extensive dynamic simulation was also performed on a Flavopiridol-CDK1 complex for probing the binding pattern of Flavopiridol in the active site of CDK1. The binding modes of other inhibitors to CDK1 were also proposed by molecular docking. The structural requirement for developing more potent CDK1 inhibitors was obtained by the above-mentioned molecular simulations and pharmacophore modeling. [Figure not available: see fulltext.]