NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2022, Vol. 34 ›› Issue (5): 761-771.doi: 10.16333/j.1001-6880.2022.5.004

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Screening of new antiviral compounds from Chinese natural products library based on single glycoprotein of ebolavirus

SHI Hai-long*,HUANG Yue,CHENG Yi,WANG Yue-wen,FENG Xue-song,CHAO Xu   

  1. Shaanxi University of Chinese Medicine,Xixian New Area 712046,China
  • Online:2022-05-28 Published:2022-05-23

Abstract:

In this study,ebolavirus single glycoprotein of ebolavirus (EBOV-sGP) was used as the target,using diverse virtual screening technologies,such as drug-like evaluation,molecular docking,ADME prediction,binding free energy calculation,molecular dynamics simulation,etc.,in order to mine potential antiviral natural products from the database of traditional Chinese medicine.Taking toremifene as a positive control,four lead compounds,MOL006834,MOL000174,MOL002192,and MOL012524 with good drug-like properties were finally sorted.Their affinity values and interaction groups with EBOV-sGP are close to or similar to toremifene.The research results can promote the work of extracting,designing and experimentally synthesizing anti-ebolavirus compounds from natural products library of traditional Chinese medicine.

Key words: ebolavirus, Chinese natural products, antiviral active molecule, virtual screening, molecular dynamic simulation

CLC Number: