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

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

Volume: 11 Issue: 1

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

Affiliation:

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

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.

Cite this article as:

Li Jian, Xiao Guomin, Shang Shibin and Rao Xiaoping, A QSAR Study of the Acrylpimaric Acid Derivatives as the Inhibitors of NCI-H460, Letters in Drug Design & Discovery 2014; 11 (1) . https://dx.doi.org/10.2174/15701808113109990062