In Silico Detection and Conveyance Feasibility of Antifungal Prodrug Flucytosine on the Surface of Pristine and Germanium‐Doped SiC Nanosheet

Abstract

The work describes a novel sensing and transportation feasibility of the well‐established antifungal drug Flucytosine (5‐FC) using a 2D Silicon carbide (SiC) and Germanium‐doped Silicon carbide (Ge@SiC) nanosheet via PBE level of Density functional theory. The computational study revealed that the drug molecules adhere to SiC and Ge@SiC sheets, maintaining their structural properties through physisorption on SiC and chemisorption on Ge@SiC. The charge transfer process associated with the adsorption is observed by Lowdin charge analysis and both the SiC and Ge@SiC sheets are identified as a feasible oxidation‐based nanosensor for the drug. The results of electronic property calculation revealed a reduction in bandgap by 48.2% and 44.8% on SiC and Ge@SiC sheets respectively on adsorption of the drug, highlighting SiC nanosheet to be used as a bandgap‐based sensing device. Sensing response at room temperature and human body temperature suggested that, the SiC sheet has an excellent selectivity to Flucytosine drug. The drug's desorption efficiency from the carrier is analyzed using recovery time analysis at different temperatures and frequencies, suggesting the SiC nanosheet to be a better candidate. Together, the study highlights the potential sensing ability of SiC nanosheet for Flucytosine in contrast to the existing 0‐D nanostructures.