Next Article in Journal
Expression, Characterization and Synergistic Interactions of Myxobacter Sp. AL-1 Cel9 and Cel48 Glycosyl Hydrolases
Next Article in Special Issue
Prodrugs of Fluoro-Substituted Benzoates of EGC as Tumor Cellular Proteasome Inhibitors and Apoptosis Inducers
Previous Article in Journal
PI Polynomial of V-Phenylenic Nanotubes and Nanotori
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2008, 9(3), 235-246; doi:10.3390/ijms9030235

3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis

1
Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Srinakharinwirot University, Nakhon Nayok, 26120, Thailand
2
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mahidol University, Bangkok, 10400, Thailand
*
Author to whom correspondence should be addressed.
Received: 17 September 2007 / Revised: 30 January 2008 / Accepted: 15 February 2008 / Published: 29 February 2008
(This article belongs to the Special Issue Structure-Property/Activity Modeling of Polyphenols)
View Full-Text   |   Download PDF [390 KB, uploaded 19 June 2014]   |  

Abstract

A series of 7-hydroxy, 8-hydroxy and 7,8-dihydroxy synthetic chromone derivatives was evaluated for their DPPH free radical scavenging activities. A training set of 30 synthetic chromone derivatives was subject to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using molecular field analysis (MFA). The substitutional requirements for favorable antioxidant activity were investigated and a predictive model that could be used for the design of novel antioxidants was derived. Regression analysis was carried out using genetic partial least squares (G/PLS) method. A highly predictive and statistically significant model was generated. The predictive ability of the developed model was assessed using a test set of 5 compounds (r2pred = 0.924). The analyzed MFA model demonstrated a good fit, having r2 value of 0.868 and crossvalidated coefficient r2cv value of 0.771. View Full-Text
Keywords: 3D-QSAR; Chromone; Molecular field analysis (MFA); Antioxidants; Genetic partial least squares (G/PLS) method. 3D-QSAR; Chromone; Molecular field analysis (MFA); Antioxidants; Genetic partial least squares (G/PLS) method.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Samee, W.; Nunthanavanit, P.; Ungwitayatorn, J. 3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis. Int. J. Mol. Sci. 2008, 9, 235-246.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top