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Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene

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Abstract

This study employs density functional theory (DFT) to evaluate pristine C4B32 borospherene and borospherenes functionalized by amino acid in drug delivery efficiency. The results showed that pristine and alanine-modified C4B32 clusters demonstrated high efficiency in drug delivery when borospherenes were designed using the quadruple carbon atom doping of C4B32. The main goal of this study was to evaluate the interaction between the 5-Fluorouracil drug (FU) and borospherenes (both alanine-modified variants and pristine). According to the findings, the bio-drug delivery function enabled by the amino acid led to enhanced FU adsorption onto C4B32, and in the ultraviolet–visible (UV–Vis) spectroscopy, a redshift was found in the drug@cluster electronic spectra. Therefore, it can be concluded that the borospherene modified by alanine offers drug delivery efficiency.

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  1. Medical College, Yongzhou Vocational Technical College, Yongzhou city, 425100, Hunan, China

    Yuan Jiang

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Yuan Jiang: conceptualization, investigation, project administration, writing—original draft, supervision, software, methodology, and writing—review and editing.

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Jiang, Y. Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene. J Mol Model 28, 280 (2022). https://doi.org/10.1007/s00894-022-05287-5

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