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Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening
Joint Authors
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-21, 21 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-24
Country of Publication
Egypt
No. of Pages
21
Main Subjects
Abstract EN
In this study, we have employed in silico methodology combining double pharmacophore based screening, molecular docking, and ADME/T filtering to identify dual binding site acetylcholinesterase inhibitors that can preferentially inhibit acetylcholinesterase and simultaneously inhibit the butyrylcholinesterase also but in the lesser extent than acetylcholinesterase.
3D-pharmacophore models of AChE and BuChE enzyme inhibitors have been developed from xanthostigmine derivatives through HypoGen and validated using test set, Fischer’s randomization technique.
The best acetylcholinesterase and butyrylcholinesterase inhibitors pharmacophore hypotheses Hypo1_A and Hypo1_B, with high correlation coefficient of 0.96 and 0.94, respectively, were used as 3D query for screening the Zinc database.
The screened hits were then subjected to the ADME/T and molecular docking study to prioritise the compounds.
Finally, 18 compounds were identified as potential leads against AChE enzyme, showing good predicted activities and promising ADME/T properties.
American Psychological Association (APA)
Gupta, Shikhar& Mohan, C. Gopi. 2014. Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening. BioMed Research International،Vol. 2014, no. 2014, pp.1-21.
https://search.emarefa.net/detail/BIM-460836
Modern Language Association (MLA)
Gupta, Shikhar& Mohan, C. Gopi. Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening. BioMed Research International No. 2014 (2014), pp.1-21.
https://search.emarefa.net/detail/BIM-460836
American Medical Association (AMA)
Gupta, Shikhar& Mohan, C. Gopi. Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-21.
https://search.emarefa.net/detail/BIM-460836
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-460836