Your browser doesn't support javascript.
Discovery of Potential Flavonoid Inhibitors Against COVID-19 3CL Proteinase Based on Virtual Screening Strategy.
Xu, Zhongren; Yang, Lixiang; Zhang, Xinghao; Zhang, Qiling; Yang, Zhibin; Liu, Yuanhao; Wei, Shuang; Liu, Wukun.
  • Xu Z; Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Medicine and Holistic Integrative Medicine, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China.
  • Yang L; Shenzhen Bay Laboratory, Shenzhen, China.
  • Zhang X; Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Medicine and Holistic Integrative Medicine, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China.
  • Zhang Q; Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Medicine and Holistic Integrative Medicine, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China.
  • Yang Z; Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Medicine and Holistic Integrative Medicine, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China.
  • Liu Y; Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Medicine and Holistic Integrative Medicine, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China.
  • Wei S; Department of Respiratory and Critical Care Medicine, Tongji Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China.
  • Liu W; Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, School of Medicine and Holistic Integrative Medicine, School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing, China.
Front Mol Biosci ; 7: 556481, 2020.
Article in English | MEDLINE | ID: covidwho-891583
ABSTRACT
The outbreak of 2019 novel coronavirus (COVID-19) has caused serious threat to public health. Discovery of new anti-COVID-19 drugs is urgently needed. Fortunately, the crystal structure of COVID-19 3CL proteinase was recently resolved. The proteinase has been identified as a promising target for drug discovery in this crisis. Here, a dataset including 2030 natural compounds was screened and refined based on the machine learning and molecular docking. The performance of six machine learning (ML) methods of predicting active coronavirus inhibitors had achieved satisfactory accuracy, especially, the AUC (Area Under ROC Curve) scores with fivefold cross-validation of Logistic Regression (LR) reached up to 0.976. Comprehensive ML prediction and molecular docking results accounted for the compound Rutin, which was approved by NMPA (National Medical Products Administration), exhibited the best AUC and the most promising binding affinity compared to other compounds. Therefore, Rutin might be a promising agent in anti-COVID-19 drugs development.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study / Randomized controlled trials Language: English Journal: Front Mol Biosci Year: 2020 Document Type: Article Affiliation country: Fmolb.2020.556481

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study / Randomized controlled trials Language: English Journal: Front Mol Biosci Year: 2020 Document Type: Article Affiliation country: Fmolb.2020.556481