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Integrated Ligand and Structure-Based Investigation of Structural Requirements for Silent Information Regulator 1 (SIRT1) Activation

Title
Integrated Ligand and Structure-Based Investigation of Structural Requirements for Silent Information Regulator 1 (SIRT1) Activation
Authors
Gupta, Amit K.Choi, Sun
Ewha Authors
최선
SCOPUS Author ID
최선scopus
Issue Date
2018
Journal Title
CURRENT TOPICS IN MEDICINAL CHEMISTRY
ISSN
1568-0266JCR Link

1873-5294JCR Link
Citation
CURRENT TOPICS IN MEDICINAL CHEMISTRY vol. 18, no. 27, pp. 2313 - 2324
Keywords
SIRT1 activatorsImidazothiazole and oxazolopyridine derivatives3D QSAR2D QSARCoMFACoMSIA
Publisher
BENTHAM SCIENCE PUBL LTD
Indexed
SCIE; SCOPUS WOS
Document Type
Review
Abstract
A series of imidazothiazole and oxazolopyridine derivatives as human Silent Information Regulator 1 (SIRT1) activators were subjected to the integrated 2D and 3D QSAR approaches. The derived 3D QSAR models yielded high cross-validated q(2) values of 0.682 and 0.628 for CoMFA and CoMSIA, respectively. The non-cross validated values of r(training)(2) = 0.89; predictive r(test)(2) = 0.69 for CoMFA and r(2) -0.87; predictive r(test)(2) -0.67 for CoMSIA reflected the statistical significance of the developed model. The steric, electrostatic, hydrophobic and hydrogen bond acceptor interactions have been found important in describing the variation in human SIRT1 activation. Further, 2D QSAR model for the same dataset yielded high statistical significance and derived 2D model's parameters corroborated with the 3D model in terms of features. Derived model was also validated by the crystal structure of active conformation of SIRT1. Developed models may be useful for the identification of potential novel human SIRT1 activators as a therapeutic agent.
DOI
10.2174/1568026619666181220111059
Appears in Collections:
약학대학 > 약학과 > Journal papers
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