| 초록 |
Since phosphate buffered solution (PBS) is used as artificial condition to investigate absorption behaviors of drugs in human intestines, in silico prediction of the drug solubility in PBS was performed to support designing pharmaceuticals and estimating their chemical and biological properties before syntheses. For parameterization of the drugs’ structural information, we employed density functional theory, conductor-like screening model and obprop of open babel software. In modelling, based on the calculated sub-parameters, we built a predictive model comprising seven parameters, indicating that dispersion force, dipole moments, ionic interactions, molecular weight and hydrogen bonding accepting moment contributed to the drug solubility in the PBS. The accuracy of the prediction model is R2=0.700 and SD=0.750 log unit. |
