Large Scale Virtual Screening for Finding Inhibitor against the RNA-dependent RNA Polymerase from Herbal Medicine for SARS-Cov-2 Therapy

Xiaogang Liu, Zirong Liang, Shiye Wu, Ying Wang, Binquan Gou

2022

Abstract

The COVID-19 pandemic caused by SARS-CoV-2 has cause worldwide health concerns. The research on the virus infection mechanism was carried out and has made some progress. For the SARS-CoV-2 replication, the RNA-dependent RNA polymerase (RdRp) plays an important role and has been proven to be an effective target. Traditional medicinal plants are widely used in epidemic prevention in China and they have attracted great attention of scientists. Therefore, we executed large scale virtual screening on the Traditional Chinese medicinal (TCM) database and hoped to find a potential drug against the virus polymerase. As a result, we obtained nine non-toxic available compounds derived from TCM database by docking and ADMET computing. Then 100 ns molecular dynamic was employed to uncover the potential mechanisms which is helpful for further drug optimazation.

Paper Citation

in Harvard Style

Liu X., Liang Z., Wu S., Wang Y. and Gou B. (2022). Large Scale Virtual Screening for Finding Inhibitor against the RNA-dependent RNA Polymerase from Herbal Medicine for SARS-Cov-2 Therapy. In Proceedings of the 4th International Conference on Biomedical Engineering and Bioinformatics - Volume 1: ICBEB, ISBN 978-989-758-595-1, pages 932-943. DOI: 10.5220/0011313300003443

in Bibtex Style

@conference{icbeb22,
author={Xiaogang Liu and Zirong Liang and Shiye Wu and Ying Wang and Binquan Gou},
title={Large Scale Virtual Screening for Finding Inhibitor against the RNA-dependent RNA Polymerase from Herbal Medicine for SARS-Cov-2 Therapy},
booktitle={Proceedings of the 4th International Conference on Biomedical Engineering and Bioinformatics - Volume 1: ICBEB,},
year={2022},
pages={932-943},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0011313300003443},
isbn={978-989-758-595-1},
}

in EndNote Style

TY - CONF

JO - Proceedings of the 4th International Conference on Biomedical Engineering and Bioinformatics - Volume 1: ICBEB,
TI - Large Scale Virtual Screening for Finding Inhibitor against the RNA-dependent RNA Polymerase from Herbal Medicine for SARS-Cov-2 Therapy
SN - 978-989-758-595-1
AU - Liu X.
AU - Liang Z.
AU - Wu S.
AU - Wang Y.
AU - Gou B.
PY - 2022
SP - 932
EP - 943
DO - 10.5220/0011313300003443