Letters in Drug Design & Discovery

G. Perry
University of Texas
San Antonio, TX
USA
Email: lddd@benthamscience.org

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A QSAR Study of the Acrylpimaric Acid Derivatives as the Inhibitors of NCI-H460

Author(s): Jian Li, Guomin Xiao, Shibin Shang, Xiaoping Rao.

Abstract:

A quantitative structure–activity relationship (QSAR) of a series of acrylpimaric acid derivatives with antitumor activity on human lung cancer cells (NCI-H460) was performed by using CODESSA 2.7.15 software. Via a best multilinear regression analysis, the promising antitumor activity exhibited strong correlation with electrostatic and quantum-chemical descriptors of the compounds. According to the established QSAR equation, max net atomic charge for an N atom, min net atomic charge for an H atom, max net atomic charge for a C atom, tot hybridization composite of the molecular dipole, and number of occupied electronic levels of atoms are the most significant descriptors contributing to antitumor activity. This study provided significant insights that could be used in the further design of novel, potent inhibitors of NCI-H460.

Keywords: Acrylpimaric acid derivatives, Antitumor activity, Best multilinear regression, CODESSA, NCI-H460, QSAR.

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Article Details

VOLUME: 11
ISSUE: 1
Year: 2014
Page: [59 - 66]
Pages: 8
DOI: 10.2174/15701808113109990062