In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches
Joint Authors
Li, Rui-Juan
Wang, Ya-Li
Wang, Qing-He
Wang, Jian
Cheng, Mao-Sheng
Source
Computational and Mathematical Methods in Medicine
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-02-15
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Inosine 5′-monophosphate dehydrogenase (IMPDH) is one of the crucial enzymes in the de novo biosynthesis of guanosine nucleotides.
It has served as an attractive target in immunosuppressive, anticancer, antiviral, and antiparasitic therapeutic strategies.
In this study, pharmacophore mapping and molecular docking approaches were employed to discover novel Homo sapiens IMPDH (hIMPDH) inhibitors.
The Güner-Henry (GH) scoring method was used to evaluate the quality of generated pharmacophore hypotheses.
One of the generated pharmacophore hypotheses was found to possess a GH score of 0.67.
Ten potential compounds were selected from the ZINC database using a pharmacophore mapping approach and docked into the IMPDH active site.
We find two hits (i.e., ZINC02090792 and ZINC00048033) that match well the optimal pharmacophore features used in this investigation, and it is found that they form interactions with key residues of IMPDH.
We propose that these two hits are lead compounds for the development of novel hIMPDH inhibitors.
American Psychological Association (APA)
Li, Rui-Juan& Wang, Ya-Li& Wang, Qing-He& Wang, Jian& Cheng, Mao-Sheng. 2015. In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches. Computational and Mathematical Methods in Medicine،Vol. 2015, no. 2015, pp.1-11.
https://search.emarefa.net/detail/BIM-1057893
Modern Language Association (MLA)
Li, Rui-Juan…[et al.]. In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches. Computational and Mathematical Methods in Medicine No. 2015 (2015), pp.1-11.
https://search.emarefa.net/detail/BIM-1057893
American Medical Association (AMA)
Li, Rui-Juan& Wang, Ya-Li& Wang, Qing-He& Wang, Jian& Cheng, Mao-Sheng. In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches. Computational and Mathematical Methods in Medicine. 2015. Vol. 2015, no. 2015, pp.1-11.
https://search.emarefa.net/detail/BIM-1057893
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1057893