A LSER-based model to predict the solubilizing effect of drugs by inclusion with cucurbit[7]uril.

ABSTRACT: A large number of traditional drugs and the development of new drugs often encounter the problem of poor water solubility. Cucurbit[7]uril, a novel macrocyclic host, has attracted great interest in this field. Investigating the solubilizing effect of drugs by inclusion with cucurbit[7]uril could provide guidance for drug solubilization. In this work, the interactions of drugs with cucurbit[7]uril, drugs with water and the inclusion complexes with water, and the properties of drugs and inclusion complexes, are considered to establish a linear solvation energy relationships (LSER)-based model. This model could be applied to predicting the solubility of drugs with cucurbit[7]uril in water. Density functional theory (DFT) is employed to obtain the properties and interaction parameters. The mul

SUBMITTER: Cheng E 

PROVIDER: S-EPMC9055158 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature