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Abstract
Purpose: In this paper, the authors attempt to construct a mathematical model to correlate the biological activities of 63 polyamine transport inhibitors in LI 210 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 (μ), dipole moment (μ), 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.