Molecular simulation of the paracetamol drug interaction with Pt-decorated BC<sub>3</sub> graphene-like nanosheet

Heravi, Mohammad Reza Poor; Azizi, Bayan; Mahmood, Evan Abdulkareem; Ebadi, Abdol Ghaffar; Ansari, Mohammad Javed; Soleimani-Amiri, Somyeh

doi:10.1080/08927022.2022.2030861

Cited by 2 publications

(1 citation statement)

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“…By doping B and N into penta-graphene, penta-BCN is obtained . The diversity of BCN materials also brings different material properties. , Graphene-like structures possessing an atomic-thickness monolayer are available in the adsorption detection of various gas, explosive, and drug molecules due to their good adsorption capability. − …”

Section: Introductionmentioning

confidence: 99%

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Tong

Cai

Zhang³

et al. 2023

J. Phys. Chem. C

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Three predicted new two-dimensional (2D) boron carbon nitrogen (BCN) structures, named B 8 C 2 N 8 , B 6 C 6 N 6 -1, and B 6 C 6 N 6 -2, are investigated theoretically. The stability and electronic properties of the three structures are explored. The results reveal that three 2D BCN structures are dynamically, thermodynamically, and mechanically stable. B 8 C 2 N 8 is a direct semiconductor with a band gap of 1.76 eV, B 6 C 6 N 6 -1 is an indirect semiconductor with a band gap of 0.21 eV, and B 6 C 6 N 6 -2 exhibits metallic properties. B 6 C 6 N 6 -1 shows a transition from semiconductor to conductor under an external strain. The large adsorption energies of TNT adsorbed on BCN reveal that it is feasible to use 2D BCN materials to adsorb TNT. Among the three BCNs, due to the largest band gap variation and the largest charge transfer amounts, B 8 C 2 N 8 has an outstanding performance in terms of the adsorption of TNT and is expected to be used to detect TNT or other nitro molecules.

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Section: Introductionmentioning

confidence: 99%

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Tong

Cai

Zhang³

et al. 2023

J. Phys. Chem. C

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Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

Salahshoori,

Golriz,

Nobre

et al. 2024

Journal of Molecular Liquids

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Molecular simulation of the paracetamol drug interaction with Pt-decorated BC₃ graphene-like nanosheet

Cited by 2 publications

References 65 publications

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

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Molecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet

Cited by 2 publications

References 65 publications

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Adsorption and Detection of 2,4,6-Trinitrotoluene by New Two-Dimensional BCN Monolayers: A First-Principles Study

Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

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Product

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Molecular simulation of the paracetamol drug interaction with Pt-decorated BC₃ graphene-like nanosheet