Title:Quantitative Analysis of Essential Molecular Features of Coumarin Derivatives with Antioxidant Activity Using Chemometric Tools
VOLUME: 12 ISSUE: 3
Author(s):Biplab De, Indrani Adhikari, Ashis Nandy, Achintya Saha and Binoy B. Goswami
Affiliation:Regional Institute of Pharmaceutical Science and Technology, Abhoynagar, Agartala, Tripura-799005, India.
Keywords:Antioxidants, coumarin, QSAR, 3D pharmcophore, HQSAR.
Abstract: 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.
