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Bioorg Med Chem. 2006 Apr 1;14(7):2333-57. Epub 2006 Jan 19.

Antimalarial activity: a QSAR modeling using CODESSA PRO software.

Author information

1
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu

Abstract

A quantitative structure-activity relationship (QSAR) modeling of the antimalarial activity of two diverse sets of compounds for each of two strains D6 and NF54 of Plasmodium falciparum is presented. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the CODESSA PRO software. Satisfactory multilinear regression models were obtained for data sets of the D6 and NF54 strains, with R2 = 0.84 and 0.89, respectively. The models were also satisfactorily validated internally. The descriptors involved in these equations were related to the mechanism of antimalarial protection.

PMID:
16426851
DOI:
10.1016/j.bmc.2005.11.015
[Indexed for MEDLINE]

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