Metalloborospherenes as a potential promising high drug-loading capacity for anticancer 5-fluorouracil drug: A DFT mechanistic approach

被引：2
|
作者：
Aal, S. Abdel [1 ,2 ]
机构：
[1] Benha Univ, Fac Sci, Dept Chem, POB 13518, Banha, Egypt
[2] Qassim Univ, Coll Sci, Dept Chem, Buraydah, Saudi Arabia
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1221卷
关键词：
Metalloborospherenes; Anti -cancer drug delivery; 5-fluorouracil; TD-DFT calculations; Electronic absorption spectra; DENSITY-FUNCTIONAL THEORY; AB-INITIO; ELECTRONIC-PROPERTIES; MOLECULAR-STRUCTURE; M-AT-B-40; M; ADSORPTION; B-40; FULLERENE; METAL; GRAPHENE;
D O I：
10.1016/j.comptc.2023.114046
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The potential of exohedral metalloborospherene (Na@B-40, Mg@B-40, Fe@B-40, Fe-4@B-40 and Fe-6@B-40) for delivery of anti-cancer 5-fluorouracil (5FU) have been investigated using DFT calculations. The NBO analysis, statistical thermodynamics, PDOS characteristics, NCI and QTAIM descriptors of these systems were investigated to analyze the interaction process. UV-visible electronic absorption spectra in the gas and aqueous phases were simulated using TD-DFT calculations.In addition, to examine the drug-loading capacity and biocompatibility, up to six 5FU molecules can be attached to Fe-6@B-40. The solvent effects tend to lower the 5FU adsorption energies to be easily released from nanocages. The greater polarizability and first hyperpolarizability of the 5FU@[Mg@B-40], (5FU)(4)@[ Fe-4@B-40] and (5FU)(6)@[Fe-6@B-40 systems imply their applications in photonic and extremely effective to improve the NLO performance. These theoretical identifications can provide new insights and guidelines for the future experimental researchers to promote the synthesis and application of metalloborospherenes (Fe4@B40 and Fe-6@B-40) in drug-loading capacity.
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页数：16
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