Double chelation of Iron through dimer formation of favipiravir: Density functional theory analysis

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Main Group Chemistry Pub Date : 2022-01-20 DOI:10.3233/mgc-210182

M. J. Ansari, S. Jasim, A. Abed, Usama S. Altimari, G. Yasin, Wanich Suksatan, Khulood H. Oudaha, M. Kadhim, Abdullah Hasan Jabbar, Yasser Fakri Mustafa

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引用次数: 1

Abstract

This work was performed to examine an idea about full chelation of Iron (Fe) by well-known favipiravir (Fav) as a possible mechanism of action for medication of COVID-19 patients. To this aim, formations of Fe- mediated dimers of Fav were investigated by performing density functional theory (DFT) computations of electronic and structural features for singular and dimer models. The results indicated that the models of dimers were suitable for formation, in which two cis (D1) and trans (D2) models were obtained regarding the configurations of two Fav counterparts towards each other. Energy results indicated that formation of D1 was slightly more favorable than formation of D2. Molecular orbital features affirmed hypothesized interacting sites of Fav for Fe-mediated dimers formations, in which atomic charges and other molecular orbital related representations affirmed such achievements. Moreover, detection of such dimer formation was also possible by monitoring variations of molecular orbitals features. As a consequence, formations of Fe-mediated dimers of Fav could be achievable for possible removal of excess of Fe as a proposed mechanism of action for Fav in medication of COVID-19 patients.

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通过法匹拉韦二聚体形成的铁的双螯合:密度泛函理论分析

这项工作是为了研究favipiravir (Fav)完全螯合铁(Fe)的想法，这可能是治疗COVID-19患者的作用机制。为此，通过密度泛函理论(DFT)计算奇异和二聚体模型的电子和结构特征，研究了Fe介导的Fav二聚体的形成。结果表明，二聚体的形成模型是合适的，其中两个Fav对应物的构型得到了顺式(D1)和反式(D2)两种模型。能量结果表明，D1的形成比D2的形成稍有利。分子轨道特征证实了fe介导二聚体形成Fav的假设相互作用位点，其中原子电荷和其他分子轨道相关表征证实了这一成就。此外，通过监测分子轨道特征的变化，也可以检测这种二聚体的形成。因此，铁介导的Fav二聚体的形成可以实现，从而可能去除过量的铁，这是Fav在COVID-19患者药物治疗中的作用机制。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Main Group Chemistry 化学-化学综合

CiteScore

2.00

自引率

26.70%

发文量

审稿时长

>12 weeks

期刊介绍： Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.