Theoretical investigation of adsorption of the gabapentin drug on the heteroborospherene

Abstract

This is an analysis report on the use of density functional theory (DFT) to investigate the potentials of pristine and amino acid–functionalized C4B32 borospherenes in drug-carrying systems. The breakthrough discovery of borospherenes designed by doping four carbon atoms in the B36-4 cluster (C4B32) allowed for introducing the high potential of pristine and alanine-modified C4B32 clusters as efficient drug carriers. This paper principally intended to implement DFT to study the interaction between pristine and alanine-conjugated borospherenes with gabapentin (GB) drug. The predictions suggested that the amino acid modification both functioned as carriers for bio-drugs and enhanced drug adsorption onto the C4B32 cluster. The UV–Vis calculations showed that the electronic spectra of the drug@cluster systems tend to display a redshift toward a higher wavelength. The results indicated the high potential of the alanine-modified C4B32 borospherene in the delivery of medications.