The drug delivery of Ciclopirox anticancer by γ-graphyne and its boron nitride analogue: electronic study via DFT

Abstract

ABSTRACT A substantial amount of scholarly inquiry has focused on the advancement of innovative methodologies for drug administration. In this research, both graphyne (GY) and BN-analog GY (BNY) nanosheets are presented. The study focuses on the carbon allotrope GY. Density Functional Theory (DFT) calculations were used to assess how GY, BNY, and the anticancer drug ciclopirox (CPX) interact with one another. It was observed that the inherent capability of pristine GY to augment CPX adsorption is intensified by the involvement of nitrogen (N) and boron (B) atoms. Furthermore, examination using Ultraviolet–Visible (UV-Vis) analysis exhibited a shift towards less energetic states, corresponding to longer wavelengths. Moreover, the interaction between CPX and BNY displayed chemical reactivity, rendering it conducive for forming bonds at the adsorption site. Additionally, a thorough investigation via the Atoms-In-Molecules (AIM) analysis furnished a more profound comprehension of the associations between the drug and the nanosheet. Notably robust connections between CPX and BNY were detected. As a consequence, the potential of BNY to function as a viable transporter for CPX in the realm of drug delivery was substantiated.