A reliable QSPR model for predicting drug release rate from metal–organic frameworks: a simple and robust drug delivery approach

Abstract

During the drug release process, the drug is transferred from the starting point in the drug delivery system to the surface, and then to the release medium. Metal–organic frameworks (MOFs) potentially have unique features to be utilized as promising carriers for drug delivery, due to their suitable pore size, high surface area, and structural flexibility. The loading and release of various therapeutic drugs through the MOFs are effectively accomplished due to their tunable inorganic clusters and organic ligands. Since the drug release rate percentage (RES%) is a significant concern, a quantitative structure–property relationship (QSPR) method was applied to achieve an accurate model predicting the drug release rate from MOFs. Structure-based descriptors, including the number of nitrogen and oxygen atoms, along with two other adjusted descriptors, were applied for obtaining the best multilinear regression (BMLR) model. Drug release rates from 67 MOFs were applied to provide a precise model. The coefficients of determination (R²) for the training and test sets obtained were both 0.9999. The root mean square error for prediction (RMSEP) of the RES% values for the training and test sets were 0.006 and 0.005, respectively. To examine the precision of the model, external validation was performed through a set of new observations, which demonstrated that the model works to a satisfactory degree.