Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening
Joint Authors
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-04-23
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
Checkpoint kinase 2 (Chk2) has a great effect on DNA-damage and plays an important role in response to DNA double-strand breaks and related lesions.
In this study, we will concentrate on Chk2 and the purpose is to find the potential inhibitors by the pharmacophore hypotheses (PhModels), combinatorial fusion, and virtual screening techniques.
Applying combinatorial fusion into PhModels and virtual screening techniques is a novel design strategy for drug design.
We used combinatorial fusion to analyze the prediction results and then obtained the best correlation coefficient of the testing set (rtest) with the value 0.816 by combining the BesttrainBesttest and FasttrainFasttest prediction results.
The potential inhibitors were selected from NCI database by screening according to BesttrainBesttest + FasttrainFasttest prediction results and molecular docking with CDOCKER docking program.
Finally, the selected compounds have high interaction energy between a ligand and a receptor.
Through these approaches, 23 potential inhibitors for Chk2 are retrieved for further study.
American Psychological Association (APA)
Lin, Chun-Yuan& Wang, Yen-Ling. 2014. Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening. BioMed Research International،Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-465728
Modern Language Association (MLA)
Lin, Chun-Yuan& Wang, Yen-Ling. Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening. BioMed Research International No. 2014 (2014), pp.1-13.
https://search.emarefa.net/detail/BIM-465728
American Medical Association (AMA)
Lin, Chun-Yuan& Wang, Yen-Ling. Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-465728
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-465728