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

• 作者: Yoshihiro Mizukami
• 来源期刊: 物理化学期刊(英文)
• 学科: 医学
• 关键词: Covid-19 Antiviral Drugs Frontier Orbitals RIBONUCLEOTIDES
• 年，卷（期）: 2020,（3）
• 页码范围: 158-165
• 页数: 8页
• 分类号: R76

摘要

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</span><span style="font-family:""> </span><span style="font-family:""><span style="font-family:Verdana;">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 </span><span style="font-family:Verdana;">viewpoint, we suggest T-705RTP is a CTP analogue and dihydroxy GS-441524</span><span style="font-family:Verdana;"> triphosphate is an</span></span><span style="font-family:""> </span><span style="font-family:Verdana;">ATP analogue.