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QSAR analysis of polyamine transport inhibitors in L1210 cells
1Department of Pharmaceutical Sciences, School of Pharmacy, University of Southern California, Los Angeles 90033, USA.
Purpose:
In this paper, the authors attempt to construct a mathematical model to correlate the biological activities of 63 polyamine transport inhibitors in L1210 cells with their physicochemical parameters.
Method:
The inhibitory constants (Ki) were obtained from the published work of Bergeron et al. Non-weighted least square method was used in deriving the regression equations with a BMDP program. An AM1 subroutine of the HyperChem program was used to optimize the geometry and calculate the molecular dipole moments and the distance between two terminal amino groups. A CQSAR program was used to calculate Clog P (oct./w.).
Results:
A good correlation (r2 = 0.81) was obtained by using a five-parameter equation including the distance between two terminal amino groups (d), the number of cationic charge (Charge), molecular weight (MW), dipole moment (mu), and hydrogen bond forming ability (Hb).
Conclusion:
This model accounts for 81% of the variance in the data and can be used to estimate transport-inhibitory activity of many other polyamine analogues. It gives some quantitative information about the relationship between the polyamine analogues' function as transport inhibitors and their molecular structures.