Original Articles: 2011 Vol: 3 Issue: 6
Quantitative Structure- Activity Relationship (QSAR) study on Transport and Extraction of Ions Using Biologically Significant Anthraquinone Derived Ionophores
The interaction of metal cations with specific organic molecules (ionophores) in liquid-liquid extraction and bulk liquid membrane transport is widely used in industry and has biological importance. The present study is the first report of quantitative structure- activity relationship (QSAR) on transport and extraction of Li+, K+, Ca2+ and Mg2+ through ionophores derived from quinone family. The quinone stucture is common in numerous natural products that are associated with antitumor, antibacterial, antimalarial, antifungal activities. Biomodeling of naturally occuring quinones may led to synthetic quinones synthesis that can be tested for potential antimicrobial activity against microbes of medical importance.The ions used in the study are biologically important metal ion pairs. A pool of graph theoretical descriptors were calculated and correlations with transport and extraction potential of the ionophores were investigated using correlation analysis. Various statistical parameters (Se, R2, R2A and F) were calculated and are used for proposing most appropriate model. The correlation of QSAR with experimental data will be a promising way in molecular designing and tailoring of better ionophores derived from quinone family and helps to predict the selectivity and specificity for metal ions under study.