Generic placeholder image

Current Computer-Aided Drug Design


ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

Quantitative Analysis of Essential Molecular Features of Coumarin Derivatives with Antioxidant Activity Using Chemometric Tools

Author(s): Biplab De, Indrani Adhikari, Ashis Nandy, Achintya Saha and Binoy B. Goswami

Volume 12, Issue 3, 2016

Page: [241 - 250] Pages: 10

DOI: 10.2174/1573409912666160721153935

Price: $65


Background: The endogeneous antioxidant mechanism often fails to combat the huge free radical overload necessitating external antioxidant supplementation. Thus identification and definite structural manipulation of the naturally available antioxidant derivatives using in silico methodology help to design new moieties with improved therapeutic potential.

Objective: The present work has been performed with the aim to identify the essential molecular fragments that contribute to the antioxidant property of the coumarin derivatives.

Method: In this work three separate chemometric methods were utilised to highlight the structural requisites of the coumarin derivatives.

Results: The QSAR model thus developed helps to highlight the prime molecular fragments, while the 3D pharmacophore model denotes the features constituting the biological pharmacophore for the coumarin derivatives. Again, the HQSAR contour signifies the relative contribution of the different molecular fragments.

Conclusion: In silico techniques thus adapted in the present work highlight a significant paradigm in the process of screening and designing therapeutically active antioxidant moieties.

Keywords: Antioxidants, coumarin, QSAR, 3D pharmcophore, HQSAR.

« Previous
Graphical Abstract

Rights & Permissions Print Export Cite as
© 2023 Bentham Science Publishers | Privacy Policy