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Sci. Pharm. 2011, 79(1), 31-58; doi:10.3797/scipharm.1011-02

Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols

1
Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India
2
Department of Chemical Technology, University College of Science and Technology, University of Calcutta, 92, A. P. C. Road, Kolkata 700 009, India
*
Author to whom correspondence should be addressed.
Received: 2 November 2010 / Accepted: 2 December 2010 / Published: 2 December 2010
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Abstract

An acceleration of free radical formation within human system exacerbates the incidence of several life-threatening diseases. The systemic antioxidants often fall short for neutralizing the free radicals thereby demanding external antioxidant supplementation. Therein arises the need for development of new antioxidants with improved potency. In order to search for efficient antioxidant molecules, the present work deals with quantitative structure-activity relationship (QSAR) studies of a series of antioxidants belonging to the class of phenolic derivatives bearing NO donor groups. In this study, several QSAR models with appreciable statistical significance have been reported. Models were built using various chemometric tools and validated both internally and externally. These models chiefly infer that presence of substituted aromatic carbons, long chain branched substituents, an oxadiazole-N-oxide ring with an electronegative atom containing group substituted at the 5 position and high degree of methyl substitutions of the parent moiety are conducive to the antioxidant activity profile of these molecules. The novelty of this work is not only that the structural attributes of NO donor phenolic compounds required for potent antioxidant activity have been explored in this study, but new compounds with possible antioxidant activity have also been designed and their antioxidant activity has been predicted in silico.
Keywords: Antioxidants; Chemometric tools; Structure-activity relationships; Phenolic derivatives Antioxidants; Chemometric tools; Structure-activity relationships; Phenolic derivatives
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

MITRA, I.; SAHA, A.; ROY, K. Chemometric QSAR Modeling and In Silico Design of Antioxidant NO Donor Phenols. Sci. Pharm. 2011, 79, 31-58.

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