The drug delivery of methimazole through the sensing function assessments of BeO fullerene-like particles: DFT study

Abstract

Due to importance of developing insights into the related issues of drug delivery processes, the beryllium oxide fullerene-like particles were investigated in this work the in the original BeO form and a zinc-enhanced ZnBeO form to work for the sensing function of methimazole (MET) drug. Optimizing the geometries of molecular models and obtaining their structural and electronic features were done under performing density functional theory (DFT) calculations. To show the impacts of zinc-enhancement, singular and complex states of molecular models were analyzed based on the performed calculated results for the BeO and ZnBeO particles to detect and adsorb the MET counterpart. Formations of two MBeO complexes and one MZnBeO complex were obtained by the optimizations, in which the features of ZnBeO particle were found better for the formation of MZnBeO complex remarkably more suitable than the features of original BeO particle for the formation of MBeO complexes. In this regard, based on the adsorption strengths and the corresponding electronic-based frontier molecular orbital features, the models were characterized and to measure the recovery time and conductance rate features for the BeO and ZnBeO particles towards the sensing function of MET counterpart in order to approach a successful drug delivery process.