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借助逆合成软件优化抗新冠病毒药物的合成

Optimized synthesis of anti-COVID-19 drugs aided by retrosynthesis software.

作者信息

Qi Wentao, Zhai Dong, Song Danna, Liu Chengcheng, Yang Junxia, Sun Lei, Li Youyong, Li Xingwei, Deng Weiqiao

机构信息

Institute of Molecular Sciences and Engineering, Institute of Frontier and Interdisciplinary Science, Shandong University Qingdao 266237 P. R. China

Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University Suzhou 215123 P. R. China

出版信息

RSC Med Chem. 2023 Mar 31;14(7):1254-1259. doi: 10.1039/d2md00444e. eCollection 2023 Jul 20.

Abstract

Considering the millions of COVID-19 patients worldwide, a global critical challenge of low-cost and efficient anti-COVID-19 drug production has emerged. Favipiravir is one of the potential anti-COVID-19 drugs, but its original synthetic route with 7 harsh steps gives a low product yield (0.8%) and has a high cost ($68 per g). Herein, we demonstrated a low-cost and efficient synthesis route for favipiravir designed using improved retrosynthesis software, which involves only 3 steps under safe and near-ambient air conditions. A yield of 32% and cost of $1.54 per g were achieved by this synthetic route. We also used the same strategy to optimize the synthesis of sabizabulin. We anticipate that these synthetic routes will contribute to the prevention and treatment of COVID-19.

摘要

考虑到全球数百万新冠肺炎患者,低成本、高效生产抗新冠肺炎药物已成为一项全球性重大挑战。法匹拉韦是一种潜在的抗新冠肺炎药物,但其原始合成路线有7个苛刻步骤,产品收率低(0.8%)且成本高(每克68美元)。在此,我们展示了一种使用改进的逆合成软件设计的法匹拉韦低成本、高效合成路线,该路线在安全且接近环境空气的条件下仅需3步。此合成路线实现了32%的收率和每克1.54美元的成本。我们还采用相同策略优化了沙比布啉的合成。我们预计这些合成路线将有助于新冠肺炎的预防和治疗。

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