Adsorption and desorption behaviors of hydroxyurea drug on delivery systems of B12N12 fullerene and its Al-, Si- and P-dopings from theoretical perspective

The nano-based drug delivery system has become a promising strategy for improving the efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea (HU) drug on the delivery system of B 12 N 12 fullerene and its Al-, Si- and P-dopings were systematically investigated b...

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Bibliographic Details
Published inMolecular physics Vol. 119; no. 11
Main Authors Liao, Zhenyu, Song, Guanlin, Yang, Zhenlei, Ren, Haisheng
Format Journal Article
LanguageEnglish
Published Abingdon Taylor & Francis 03.06.2021
Taylor & Francis Ltd
Subjects
Adsorption
Aluminum
Binding sites
Density functional theory
Desorption
Drug carriers
Drug delivery system
Drug delivery systems
fullerene
Fullerenes
hydroxyurea
protonation
Silicon
solvent effect
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Summary:The nano-based drug delivery system has become a promising strategy for improving the efficiency of therapy. In this work, the adsorption and desorption behaviours of hydroxyurea (HU) drug on the delivery system of B 12 N 12 fullerene and its Al-, Si- and P-dopings were systematically investigated by density functional theory (DFT). We found the most stable configuration is HU drug adsorbed on B 12 N 12 through the strong nucleophilic binding site (-C=O group). Then the doping effects on B 12 N 12 were examined and found Al dopant dramatically improves the strength of drug-carrier interaction. The simulations in body condition show the proposed drug delivery systems of HU/B 12 N 12 and HU/AlB 11 N 12 can be stable in the aqueous phase but will separate in the acidic environment of tumours. We hope this comprehensive work can provide new insights for the potential application of B 12 N 12 and its Al-doped derivative as vehicles of HU drug.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2021.1921296