Identification of Potential Lead Compounds Targeting Novel Druggable Cavity of SARS-CoV-2 Spike Trimer by Molecular Dynamics Simulations

Identification of Potential Lead Compounds Targeting Novel Druggable Cavity of SARS-CoV-2 Spike Trimer by Molecular Dynamics Simulations

The global pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become an urgent public health problem. Spike (S) protein mediates the fusion between the virus and the host cell membranes, consequently emerging as an important target of drug design. The lack of comparisons of...

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Bibliographic Details
Main Authors: Yizhen Zhao, Yifan Zhao, Linke Xie, Qian Li, Yuze Zhang, Yongjian Zang, Xuhua Li, Lei Zhang, Zhiwei Yang
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:International Journal of Molecular Sciences
Subjects:
spike trimer
in situ full-length structure
dynamic conformational changes
molecular dynamics simulations
SARS-CoV-2 inhibitors
Online Access:https://www.mdpi.com/1422-0067/24/7/6281

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https://www.mdpi.com/1422-0067/24/7/6281

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