DFT/QTAIM分析favipiravir在原始和掺杂硅的C20富勒烯上的吸附

IF 1.8 3区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Main Group Metal Chemistry Pub Date : 2019-10-01 DOI:10.1515/mgmc-2019-0016

Ö. Alver, C. Parlak, Y. Umar, P. Ramasami

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引用次数: 24

摘要

富勒烯由于其多用途的特性而受到人们的关注。研究了未掺杂和掺杂硅的C20富勒烯和favipiravir的分子结构和电子性质，即结合能、带隙、亲电性指数和分子拓扑分析，以寻找该体系作为药物传递载体的可能应用。采用密度泛函理论(DFT)和分子原子量子理论(QTAIM)进行研究。结果表明，水中SiC19. OH和气相SiC19. C=O相互作用边的分子结构最稳定，结合能分别为-57.28 kcal/mol和-43.46 kcal/mol。在这项研究中发现的结果和参数可能为药物输送系统提供额外的见解。

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DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Abstract Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C20 fullerenes and favipiravir in order to search for possible application of the systems as drug delivery vehicles. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) were used for the research. Molecular structures having the interaction edges of SiC19… OH in water and SiC19…C=O in gas phase were found as those most stable with binding energies of -57.28 kcal/mol and -43.46 kcal/mol correspondingly. The results and parameters found in this research may provide additional insights into drug delivery systems.

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来源期刊

Main Group Metal Chemistry CHEMISTRY, INORGANIC & NUCLEAR-CHEMISTRY, ORGANIC

CiteScore

4.10

自引率

27.80%

发文量

审稿时长

4 weeks

期刊介绍： This journal is committed to the publication of short communications, original research, and review articles within the field of main group metal and semi-metal chemistry, Main Group Metal Chemistry is an open-access, peer-reviewed journal that publishes in ongoing way. Papers addressing the theoretical, spectroscopic, mechanistic and synthetic aspects of inorganic, coordination and organometallic main group metal and semi-metal compounds, including zinc, cadmium and mercury are welcome. The journal also publishes studies relating to environmental aspects of these metals, their toxicology, release pathways and fate. Articles on the applications of main group metal chemistry, including in the fields of polymer chemistry, agriculture, electronics and catalysis, are also accepted.