Volume 9, Issue 4 2401575
Research Article

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

Anjaly Baiju Krishna

Anjaly Baiju Krishna

Department of Physics, Amrita School of Physical Sciences, Amrita Vishwa Vidyapeetham Amritapuri, Karunagappalli, Kerala, 690525 India

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Arjun Suvilal

Arjun Suvilal

Department of Physics, Amrita School of Physical Sciences, Amrita Vishwa Vidyapeetham Amritapuri, Karunagappalli, Kerala, 690525 India

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Rakhesh Vamadevan

Corresponding Author

Rakhesh Vamadevan

Department of Physics, Amrita School of Physical Sciences, Amrita Vishwa Vidyapeetham Amritapuri, Karunagappalli, Kerala, 690525 India

E-mail: [email protected]

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Jeetu Satheesh Babu

Jeetu Satheesh Babu

School of Material Science and Engineering, National Institute of Technology Calicut, NIT Campus, Kozhikode, Kerala, 673601 India

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First published: 26 December 2024

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.

Conflict of Interest

The authors declare no conflict of interest.

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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