Computational Prediction for the Slopes of A_L-type Phase Solubility Curves of Organic Compounds Complexed With alpha-,beta-,or gamma-cyclodextrins Based on Monte Carlo Docking Simulations

摘要

A Monte Carlo (MC) docking method was introduced in order to predict the aqueous solubility of inclusion complexes composed of small organic compounds and various cyclodextrins.The slope (S) of the A_L-type phase solubility curve was accurately predicted by a combination of the interaction energy and nonpolar solvation free energy for each of the docked complexes.The regression equation for S,the slope of the phase solubility curve gives a fine correlation coefficient,r~2,of 0.913 and standard error of 0.028 for the 63 organic compounds complexed with cyclodextrins.