抗病毒药物的前沿轨道特征:抗Covid-19候选药物

物理化学期刊(英文) Pub Date : 2020-08-03 DOI:10.4236/ojpc.2020.103009

Yoshihiro Mizukami

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引用次数: 3

摘要

我们对2019冠状病毒病（新冠肺炎）候选药物的核糖核苷酸和活性三磷酸代谢产物进行了密度泛函理论（DFT）计算。得到了每个分子在优化结构下的前沿轨道（最高占据分子轨道和最低未占据分子轨道）。T-705RTP（法匹拉韦的活性三磷酸代谢产物）和胞苷三磷酸（CTP）具有相似形状的前沿轨道。我们还获得了二羟基GS-441524-三磷酸（GS-441524是瑞德西韦的活性三磷酸代谢产物）和三磷酸腺苷（ATP）之间类似形状的前沿轨道。从理论角度来看，我们认为T-705RTP是CTP类似物，二羟基GS-441524三磷酸是ATP类似物。

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Character of Frontier Orbitals of Antiviral Drugs: Candidate Drugs against Covid-19

We performed density functional theory (DFT) calculations for ribonucleotides and active triphosphate metabolites of candidate drugs against Coronavirus disease 2019 (Covid-19). Frontier orbitals (highest occupied molecular orbital and lowest unoccupied molecular orbital) at optimized structure of each molecule were obtained. T-705RTP (active triphosphate metabolite of favipiravir) and cytidine triphosphate (CTP) have similar shapes of frontier orbitals. We also obtained similar shapes of frontier orbitals among dihydroxy GS-441524 triphosphate (GS-441524 is an active triphosphate metabolite of remdesivir) and adenosine triphosphate (ATP). From a theoretical viewpoint, we suggest T-705RTP is a CTP analogue and dihydroxy GS-441524 triphosphate is an ATP analogue.

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来源期刊

物理化学期刊(英文)

自引率

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发文量

133