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Article

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

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


World Journal of Organic Chemistry. 2015, Vol. 3 No. 1, 16-26
DOI: 10.12691/wjoc-3-1-4
Copyright © 2016 Science and Education Publishing

Cite this paper:
M. Idrish Ali, 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.

Correspondence to: M.  Abul Kashem Liton, Department of Chemistry, Mawlana Bhashani Science and Technology University, Santosh, Tangail, Bangladesh. Email: litonchem@hotmail.com

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.

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