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Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body

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Abstract

This study adopted density functional theory (DFT) and analyzed the interaction of the conventional cathinone (CA) drug with perfect and defected monolayer nanosheets of boron carbide (BC3). BC3 was found to have poor interactions with CA. Hence, the perfect nanosheets had poor CA sensitivity. The potential of single and double vacancy (SV and DV) defects in the nanosheet to strengthen the nanosheet-drug interaction were assessed. The energy of adsorption of CA adsorption onto SV-BC3 and DV-BC3 was nearly − 23.78 and − 15.32 kcal/mol, respectively. The adsorption substantially altered the work function and bandgap of the defected nanosheets. However, the perfect BC3 experienced a change merely in bandgap during the drug adsorption—the work function change was slight. Thus, the defected nanosheets could be Φ-type and electronic sensors of CA, whereas the perfect nanosheet has the potential to be solely an electronic detector of CA. A larger dielectric constant led to a significant change in the adsorption energy. Furthermore, DV-BC3 considerably changed in magnetic characteristics due to the drug adsorption.

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Authors and Affiliations

  1. Department of Pharmacology, School of Pharmacy, Qingdao University, Shandong Province, Qingdao, 266021, China

    Huifang Liu & KeWei Wang

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  1. Huifang Liu
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Huifang Liu: original draft, writing-review and editing, writing-software, methodology.

KeWei Wang: conceptualization, investigation, project administration, supervision.

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Correspondence to KeWei Wang.

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Liu, H., Wang, K. Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body. J Mol Model 28, 262 (2022). https://doi.org/10.1007/s00894-022-05268-8

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