Prediction of Potential 3CLpro-Targeting Anti-SARS-CoV-2 Compounds from Chinese Medicine

Ning Sun; Wing-Leung Wong; Jiao Guo

doi:10.20944/preprints202003.0247.v1

Preprint Hypothesis Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 14 March 2020 / Approved: 15 March 2020 / Online: 15 March 2020 (15:11:22 CET)

The recent outbreak of coronavirus disease 2019 caused by the new coronavirus, SARS-CoV-2, has become an international emergency. Since there is no effective therapy for the treatment of this disease, drugs or vaccine that can prevent or cure the SARS-CoV-2 infection are urgently needed. The viral 3-chymotrypsin-like cysteine protease (3CLpro), which plays a key role in the replication of coronavirus, is a potential drug target for the development of anti-SARS-CoV-2 drugs. With the crystal structure of 3CLpro, we performed virtual screening from a small chemical library of a Traditional Chinese Medicine recipe- FuFang Zhenzhu Tiaozhi (FTZ). Five compounds with the best scores were screened and could be considered as potential hit compounds to be investigated further with bioassays for their anti-virus effects.

SARS-CoV-2; COVID-19; molecular docking; Chinese medicine; lithospermic acid B; specnuezhenide; neonuezhenide; rutin; neodiosmin

MEDICINE & PHARMACOLOGY, Other

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Prediction of Potential 3CLpro-Targeting Anti-SARS-CoV-2 Compounds from Chinese Medicine

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