Biopolymers and cell. 1991. Volume 7. № 5. 5 - 15

DANILOV V. I., SLYUSARCHUK O .N., POLTEV V. I., BRICKMANN J. A. W., ALDERFER J. L., WOLLMAN R. M.

A Monte Carlo Simulation of Purine Series Alkaloids' Stacking

Summary

    Results on a Monte Carlo simulation of the hydration of monomer and possible stac¬ked dimer forms of purine series alkaloids in the cluster of 200 molecules are presented. Investigation of different purine stacked dimers has shown that for caffeine there exists one, for theophylline two and for theobromine four dimers favourable energetically. It is found that the main factor stabilizing favourable stacks is the change in the inte¬raction between water molecules connected with the change in water structure around monomers during their association. The analysis performed for the hydration energetic and structural characteristics has shown that the association process of the alkaloids' molecules in water is closely connected with the hydrophobic character of methyl gro¬ups. Change n the hydrated properties of purine series alkaloids upon transition from monomer forms to dimer ones may be decisive for interaction with biopolymers in the primary mechanisms of their pharmacological effect.