| Study on the Anticancer Activity of Coumarin Derivatives by Molecular Modeling. | |
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MedLine Citation:
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PMID: 21791009 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Protein kinase 2 (CK2) is a potential target, and the coumarins were identified as the attractive CK2 inhibitors. In this study, two models (CoMFA and CoMSIA) were established, and their reliabilities were supported by statistical parameters. From the CoMFA and CoMSIA models, the hydrophobic and hydrogen bond play very important roles in the interactions between inhibitors and CK2, which were confirmed sufficiently by molecular docking. Furthermore, the binding mode of the inhibitors at the active sites of CK2 was also investigated by docking study. The hydroxyl at the position R(5) is more important for coumarins inhibitors because that it forms hydrogen bonds not only with Lys68 as hydrogen acceptor but also with H(2) O as hydrogen donor. In addition, hydroxyl can make electrostatic interactions with electropositive Lys68 residue. The large group at the R(6) position is not conducive to inhibitor dock into the groove of the binding site of CK2. When there is nitro group, the electrostatic interaction between ligand and receptor is enhanced significantly, and the nitro oxygen can form hydrogen bonds with the backbone NH of Lys68 and Asp175 simultaneously. The results obtained from molecular modeling techniques not only provide the models to predict the activity of inhibitors but also lead to a better understanding of the interactions between inhibitors and CK2, which will be very helpful for drug design. |
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Authors:
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Xiao Yan Huang; Zhi Jie Shan; Hong Lin Zhai; Li Su; Xiao Yun Zhang |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-7-25 |
Journal Detail:
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Title: Chemical biology & drug design Volume: - ISSN: 1747-0285 ISO Abbreviation: - Publication Date: 2011 Jul |
Date Detail:
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Created Date: 2011-7-27 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101262549 Medline TA: Chem Biol Drug Des Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2011 John Wiley & Sons A/S. |
Affiliation:
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College of Chemistry & Chemical Engineering, Lanzhou University, Lanzhou, 730000, PR China. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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