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

Anjaly B. Krishna,

Arjun Suvilal,

Rakhesh Vamadevan

et al.

Small Methods, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

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

Language: Английский

Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight DOI Creative Commons

Hafiz Ali Rizwan,

Muhammad Usman Khan,

Abida Anwar

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 51, P. 104779 - 104779

Published: July 20, 2024

Nanomaterials for drug detection are crucial in pharmaceutical research, especially cancer therapy applications like nitrosourea. The purpose of this work was to examine the sensitivity Al24N24 and B24N24 nanocages nitrosourea by using density functional theory (DFT). Different analyses were performed such as adsorption energy (Eads) studies, frontier molecular orbitals (FMOs), natural bond (NBO), global indices reactivity, UV-Vis electrostatic potential (MEP), non-covalent interaction (NCI), quantum atoms molecules (QTAIM) sensor mechanism. on shows highest values energies with value −59.239, −55.986, −51.019 kcal/mol O/6m-AN, plan/6m-AN, plan/8m-AN respectively. On other hand, complexes show fewer notable presence plan/6m-BN, O/4m-BN, plan/8m-BN that have −11.064, −10.983, −10.064 gap decrease from 4.120 eV 6.493 respectively bare nanocage showing these cages (NUr) detection. FMOs studies reveal among all designed lowest is present O/4m-AN having a 2.913 eV. Moreover, reactivity suggest increase softness 0.2427 0.3433 O/4m-AN. Similarly, also increases 0.1540 cage 0.3012 O/B-BN. Sensitivities NUr O/B-BN, plan/6m-BN 0.896, 0.870, 0.834 0.815 recovery time BN very short 7.53 × 10-12 s O/N-BN. Topological analysis predict nature between AN nanocages. electrical conductivity increased after process. 4.41 1012 S/m due low 2.91 mechanism reflects high narrow gaps. Thus, could be fine candidate delivery vehicle treat cancer.

Language: Английский

Citations

5
Theoretical insights into the optoelectronic properties of (1,1′-biphenyl-1-H-imidazol-2-yl)methanone derivatives: DFT, CDFT and TD-DFT analysis DOI
Louis‐Charl C. Coetzee, Thompho Jason Rashamuse,

Nomampondo Magwa

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115229 - 115229

Published: April 1, 2025

Language: Английский

Citations

0
Quantum Chemical Analysis of Porphyrin-Based Sensors: Adsorption and Sensing Capabilities of Pure, Protonated, and Metallic Porphyrins Insights into Volatile Organic Compounds (VOCs) DOI

Anju,

Lokesh Saini, Mukesh Pandey

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: 41, P. 110989 - 110989

Published: Nov. 14, 2024

Language: Английский

Citations

0
In Silico Detection and Conveyance Feasibility of Antifungal Prodrug Flucytosine on the Surface of Pristine and Germanium‐Doped SiC Nanosheet DOI

Anjaly B. Krishna,

Arjun Suvilal,

Rakhesh Vamadevan

et al.

Small Methods, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

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

Language: Английский

Citations

0