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Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery
Joint Authors
Paliwal, Sarvesh
Pandey, Anubhuti
Paliwal, Shailendra Kumar
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-16, 16 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-02-03
Country of Publication
Egypt
No. of Pages
16
Main Subjects
Abstract EN
For a series of 35 piperazino-phthalimide and piperazino-isoindolinone based urotensin-II receptor (UT) antagonists, a thoroughly validated 3D pharmacophore model has been developed, consisting of four chemical features: one hydrogen bond acceptor lipid (HBA_L), one hydrophobe (HY), and two ring aromatic (RA).
Multiple validation techniques like CatScramble, test set prediction, and mapping analysis of advanced known antagonists have been employed to check the predictive power and robustness of the developed model.
The results demonstrate that the best model, Hypo 1, shows a correlation (r) of 0.902, a root mean square deviation (RMSD) of 0.886, and the cost difference of 39.69 bits.
The model obtained is highly predictive with good correlation values for both internal (r2=0.707) as well as external (r2=0.614) test set compounds.
Moreover, the pharmacophore model has been used as a 3D query for virtual screening which served to detect prospective new lead compounds which can be further optimized as UT antagonists with potential for treatment of cardiovascular diseases.
American Psychological Association (APA)
Pandey, Anubhuti& Paliwal, Sarvesh& Paliwal, Shailendra Kumar. 2014. Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery. Journal of Chemistry،Vol. 2014, no. 2014, pp.1-16.
https://search.emarefa.net/detail/BIM-1040137
Modern Language Association (MLA)
Pandey, Anubhuti…[et al.]. Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery. Journal of Chemistry No. 2014 (2014), pp.1-16.
https://search.emarefa.net/detail/BIM-1040137
American Medical Association (AMA)
Pandey, Anubhuti& Paliwal, Sarvesh& Paliwal, Shailendra Kumar. Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery. Journal of Chemistry. 2014. Vol. 2014, no. 2014, pp.1-16.
https://search.emarefa.net/detail/BIM-1040137
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1040137