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Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet

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Abstract

The electronic properties of pristine graphdiyne nanosheet (GDY) and boron-doped graphdiyne (BGDY) were scrutinized using the first-principles calculation. Furthermore, the adsorption energy, charge transfer, and electrical conductivity variation of the 5-fluorouracil (5FU) drugs on both the GDY and BGDY sheet surfaces were reported and were employed to investigate the binding among them. The tendency of pristine GDY to 5FU drug was already identified to be negligible. Moreover, the band gap energy was changed only around 3.31% after 5FU adsorption on the GDY sheet. The adsorption energy of 5FU on the BGDY was computed in both gas and water solvent media and was about − 32.72 and − 41.96 kcal/mol, respectively. The moderate amount of solvation energy indicates the good solubility of the implemented drugs in the aqueous medium. Moreover, significant transfer of charge from the 5FU to the BGDY sheet results in a substantially positive charge for B, which is a prerequisite of the adsorption of the 5FU molecule with the suitable binding energy. In addition, after 5FU adsorption, the electrical conductivity of BGDY was increased by about 25.5%, and based on this result, the BGDY is a suitable electronic sensor for 5FU detection unlike to pristine GDY.

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Authors and Affiliations

  1. Hubei College of Chinese Medicine, Jingzhou, 434020, Hubei, China

    Jingjing Yuan

  2. College of science, Islamic Azad University, Tehran, Iran

    Ali Mohamadi

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  1. Jingjing Yuan
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  2. Ali Mohamadi
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J. Yuan and A. Mohamadi have same contributed in the investigation, methodology, validation, writing—review and editing.

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Yuan, J., Mohamadi, A. Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet. J Mol Model 27, 32 (2021). https://doi.org/10.1007/s00894-020-04629-5

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