Exploration of plant-derived natural polyphenols toward COVID-19 main protease inhibitors: DFT, molecular docking approach, and molecular dynamics simulations-Reference-Cited by-同舟云学术

Exploration of plant-derived natural polyphenols toward COVID-19 main protease inhibitors: DFT, molecular docking approach, and molecular dynamics simulations

Published:2022 Issue:9 Volume:12 Page:5357-5368
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Ma Yufei¹^ORCID,Tao Yulian¹,Qu Hanyang¹,Wang Cuihong²,Yan Fei¹,Gao Xiujun¹,Zhang Meiling¹^ORCID

Affiliation:

1. School of Biomedical Engineering and Technology, Tianjin Medical University, 22 Qixiangtai Road, Tianjin 300070, China

2. School of Science, Tianjin Chengjian University, 26 Jinjing Road, Tianjin 300384, China

Abstract

The combination of molecular dynamics simulations and quantitative calculations as a powerful tool for screening molecules.

Funder

Natural Science Foundation of Tianjin City

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D1RA07364H

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