Cytotoxicity, 2D- and 3D- QSAR Study of some Halogen Containing Hydroxy and Amino Substituted Aromatic Compounds

M. Idrish Ali¹ and M. Abul Kashem Liton^1,

¹Department of Chemistry, Mawlana Bhashani Science and Technology University, Santosh, Tangail, Bangladesh

Cite this paper:
M. Idrish Ali and M. Abul Kashem Liton. Cytotoxicity, 2D- and 3D- QSAR Study of some Halogen Containing Hydroxy and Amino Substituted Aromatic Compounds. World Journal of Organic Chemistry. 2015; 3(1):16-26. doi: 10.12691/wjoc-3-1-4

Abstract

A set of 24 halogen containing hydroxy and amino substituted aromatic compounds were subjected to 2D- and 3D-QSAR studies. 3D-QSAR was studied at a 2.0 Ǻ 3D grid spacing using molecular interaction fields (MIFs) analysis. The best predictive models by MIFs gave the cross-validated correlation coefficient, Q² of 0.668 and squared correlation coefficient, R² of 0.979 and the models by MLR, PCR and PLSR methods for 2D-QSAR provided a highly significant squared correlation coefficient (R²) values of 0.904, 0.785, 0.903 and cross-validated correlation coefficients (Q²) of 0.824, 0.662 and 0.718 respectively. The statistically significant model was established from a training set of 18 molecules, which were validated by evaluation of test set of 6 compounds. The calculated cytotoxic activities through MIFs model showed a very good agreement with experimental values. The information provided by QSAR analysis may give valuable clues to design and find the new potential drugs.

Keywords:
QSAR LOO MLR PCR PLSR and MIFs

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