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Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Articles in this Issue were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence. Articles are hosted by MDPI on as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).
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Sci. Pharm. 2011, 79(1), 31-58; (registering DOI)

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

Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India
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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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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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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