Abstract
In the present investigation the applicability of various topological parameters are tested for the QSAR study on phenylamino-acridine derivatives. For the modeling of DNA binding affinity of phenylamino-acridine derivatives the regression analysis shows that even in the mono-parametric correlations the topological and physicochemical parameters give significant regression coefficients. Furthermore using combinations of topological, physicochemical parameters along with the indicator parameters, a tremendous improvement in the statistics has been observed. The results are critically discussed on the basis of regression data and cross-validation parameters.
Highlights
Quantitative structure–activity relationship and Quantitative structure–property relationship (QSAR/QSPR) studies are indubitably of great importance in modern chemistry and biochemistry
The phenylamino-acridine derivatives (Figure 1), their DNA binding affinity and indicator parameters are given in Table 1
On the basis of the results discussed above, it can be concluded that the DNA binding affinity of phenylamino-acridine derivatives are structure specific in nature and most of the topological and structural parameters like W, 1χ, Sz, Molar Volume (MV), Pc and Molar Refractivity (MR) can be applicable for the modeling of DNA binding affinity of the phenylamino-acridine derivatives
Summary
Quantitative structure–activity relationship and Quantitative structure–property relationship (QSAR/QSPR) studies are indubitably of great importance in modern chemistry and biochemistry. The activities and properties are connected by some known mathematical function, F: Biological activity = F [structure (in present study topological & physicochemical descriptors are used as the structural parameters.)]
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