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Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations

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Abstract

Context

This paper studied MP-B36 interactions through DFT. MP molecules were observed to have a substantial tendency to be adsorbed through their N heads onto B36 at its edge, based on large adsorption energy values. The B atoms at the edges of B36 nanosheets showed higher reactivity than the internal B atoms toward MP. The electronic properties changed upon MP adsorption. The MP-B36 configurations of the highest stability underwent an energy gap reduction of 11–47%. Natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) analysis were used to evaluate the MP-B36 interaction.

Methods

The configurations were subjected to geometric optimization at the TPSSH/6–31 + G(d) level of theory, at which frequency analysis was carried out to evaluate the stationary points. These configurations were neutral (Q = 0). The electronic properties of MP dramatically changed upon its interaction with B36 nanosheets. The stable configurations underwent an energy gap reduction, suggesting a chemical signal. The MP molecules were observed to be effectively adsorbed onto the B36 edge within aqueous phases. The MP-B36 configurations were estimated to have relatively large dipole moments. This demonstrated that MP-B36 systems were soluble and dispersed within solar media (e.g., water). It was concluded that B36 nanosheets could serve as efficient MP carriers in nanomedical drug delivery applications.

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Authors and Affiliations

  1. Department of Pharmacy, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, P.R. China

    Wei Li

  2. Department of Orthopaedics, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, P.R. China

    Tinghu Zhao

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  1. Wei Li
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  2. Tinghu Zhao
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Wei Li,: Conceptualization, Investigation, Software, Methodology, Writing—Review & Editing.

Tinghu Zhao: Project administration, Writing—Original Draft, Supervision.

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Correspondence to Tinghu Zhao.

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Li, W., Zhao, T. Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations. J Mol Model 29, 325 (2023). https://doi.org/10.1007/s00894-023-05724-z

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