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Predicting In Vitro and In Vivo Anti-SARS-CoV-2 Activities of Antivirals by Intracellular Bioavailability and Biochemical Activity

文献类型：期刊论文

作者Zhang, Jinwen1,2; He, Mingfeng3; Xie, Qian2,4; Su, Ailing2,5; Yang, Kuangyang3; Liu, Lichu; Liang, Jianhui2,4; Li, Ziqi2; Huang, Xiuxin6; Hu, Jianshu7
刊名ACS OMEGA
出版日期2022-11-29
页码13
ISSN号2470-1343
DOI10.1021/acsomega.2c05376
通讯作者Wang, Yan(yan.wang@siat.ac.cn)
英文摘要Cellular drug response (concentration required for obtaining 50% of a maximum cellular effect, EC50) can be predicted by the intracellular bioavailability (Fic) and biochemical activity (half-maximal inhibitory concentration, IC50) of drugs. In an ideal model, the cellular negative log of EC50 (pEC50) equals the sum of log Fic and the negative log of IC50 (pIC50). Here, we measured Fic's of remdesivir, favipiravir, and hydroxychloroquine in various cells and calculated their anti-SARS-CoV-2 EC50's. The predicted EC50's are close to the observed EC50's in vitro. When the lung concentrations of antiviral drugs are higher than the predicted EC50's in alveolar type 2 cells, the antiviral drugs inhibit virus replication in vivo, and vice versa. Overall, our results indicate that both in vitro and in vivo antiviral activities of drugs can be predicted by their intracellular bioavailability and biochemical activity without using virus. This virus-free strategy can help medicinal chemists and pharmacologists to screen antivirals during early drug discovery, especially for researchers who are not able to work in the high-level biosafety lab.
WOS关键词SARS-COV-2 INFECTION ; HYDROXYCHLOROQUINE ; ALIGNMENT
资助项目National Natural Science Foundation of China ; Guangdong Basic and Applied Basic Research Foundation ; Shenzhen Science and Technology Innovation Fund ; Project for High Efficiency and Developed Hospital at Foshan City ; Project of Traditional Chinese Medicine Bureau of Guangdong Province ; Foshan Science and Technology Innovation Project ; [81903875] ; [82174033] ; [2020A1515011342] ; [JCYJ20190807160601672] ; [202200087] ; [202000189] ; [202200089] ; [20211367] ; [2018AG100091]
WOS研究方向Chemistry
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000891462500001
源URL[http://119.78.100.183/handle/2S10ELR8/304563]  
专题中国科学院上海药物研究所
通讯作者Wang, Yan
作者单位1.Imperial Coll London, Dept Surg & Canc, Fac Med, London SW7 2AZ, England
2.Chinese Acad Sci, Ctr Translat Med Res & Dev, Shenzhen Inst Adv Technol, Shenzhen 518055, Peoples R China
3.Foshan Hosp Tradit Chinese Med, Inst Orthoped & Traumatol, Foshan 528000, Peoples R China
4.Shenyang Pharmaceut Univ, Key Lab Struct Based Drug Design & Discovery, Minist Educ, Sch Pharmaceut Engn, Shenyang 110016, Peoples R China
5.Chinese Acad Sci, Shanghai Inst Mat Med, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China
6.Changsha Med Coll, Clin Coll 1, Changsha 410219, Peoples R China
7.Univ Oxford, Dept Pharmacol, Oxford OX1 3QT, England
8.Southeast Univ, Sch Life Sci & Technol, Key Lab Dev Genes & Human Dis, Nanjing 210096, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Jinwen,He, Mingfeng,Xie, Qian,et al. Predicting In Vitro and In Vivo Anti-SARS-CoV-2 Activities of Antivirals by Intracellular Bioavailability and Biochemical Activity[J]. ACS OMEGA,2022:13.
APA Zhang, Jinwen.,He, Mingfeng.,Xie, Qian.,Su, Ailing.,Yang, Kuangyang.,...&Wang, Yan.(2022).Predicting In Vitro and In Vivo Anti-SARS-CoV-2 Activities of Antivirals by Intracellular Bioavailability and Biochemical Activity.ACS OMEGA,13.
MLA Zhang, Jinwen,et al."Predicting In Vitro and In Vivo Anti-SARS-CoV-2 Activities of Antivirals by Intracellular Bioavailability and Biochemical Activity".ACS OMEGA (2022):13.

入库方式： OAI收割

来源：上海药物研究所

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