Thioguanine adsorption on the γ-graphyne and its boron nitride analogue as promising drug delivery system: Electronic study via DFT

Thioguanine adsoption on the γ- graphyne and its boron nitride analogue as promising drug delivery system: Electronic study via DFT. • This paper primarily aims to conduct a theoretical evaluation of TG/GY and TG/BNY complexes to realize whether TG could be delivered in a controlled manner. • The quantum theory of atoms-in-molecules (QTAIM) was adopted to investigate the drug-nanosheet interactions. • BNY was ensured to be capable of serving as a candidate carrier of TG in drug delivery applications. There exists a significant body of research on the development of novel systems for drug delivery. This paper exploits graphyne (GY) as an allotrope of carbon to introduce pristine and BN-analog of GY (BNY) nanosheets. The interactions of GY and BNY with Thioguanine (TG) (anticancer drug) were examined through Density Functional Theory (DFT) calculations. Pristine GY was found to strongly enhance the TG adsorption potential through N and B atoms. Moreover, the Ultraviolet–Visible (UV–vis) analysis revealed a redshift to lower energy levels (i.e., higher wavelengths). In addition, the TG/BNY system was observed to be chemically reactive and thus suitable for drug bonding with the adsorptive site. Furthermore, the Atoms-In-Molecules (AIM) analysis was carried out to obtain a deeper understanding of the drug-nanosheet complexes, and strong interactions of TG and BNY were observed. As a result, it was ensured that BNY is capable of serving as a candidate carrier for TG in drug delivery applications.