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Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site
Joint Authors
Kumar, Vivek
Hymavati,
Elizabeth Sobhia, M.
Source
Computational and Mathematical Methods in Medicine
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-05-08
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Water molecules play a crucial role in mediating the interaction between a ligand and a macromolecule.
The solvent environment around such biomolecule controls their structure and plays important role in protein-ligand interactions.
An understanding of the nature and role of these water molecules in the active site of a protein could greatly increase the efficiency of rational drug design approaches.
We have performed the comparative crystal structure analysis of aldose reductase to understand the role of crystal water in protein-ligand interaction.
Molecular dynamics simulation has shown the versatile nature of water molecules in bridge H bonding during interaction.
Occupancy and life time of water molecules depend on the type of cocrystallized ligand present in the structure.
The information may be useful in rational approach to customize the ligand, and thereby longer occupancy and life time for bridge H-bonding.
American Psychological Association (APA)
Hymavati, & Kumar, Vivek& Elizabeth Sobhia, M.. 2012. Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site. Computational and Mathematical Methods in Medicine،Vol. 2012, no. 2012, pp.1-11.
https://search.emarefa.net/detail/BIM-480009
Modern Language Association (MLA)
Hymavati,…[et al.]. Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site. Computational and Mathematical Methods in Medicine No. 2012 (2012), pp.1-11.
https://search.emarefa.net/detail/BIM-480009
American Medical Association (AMA)
Hymavati, & Kumar, Vivek& Elizabeth Sobhia, M.. Implication of Crystal Water Molecules in Inhibitor Binding at ALR2 Active Site. Computational and Mathematical Methods in Medicine. 2012. Vol. 2012, no. 2012, pp.1-11.
https://search.emarefa.net/detail/BIM-480009
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-480009