HCoV-HKU1 Receptor Binding Site Clarification via Molecular Docking

Clarifying the real receptor binding site between HCoV-HKU1 and 9-O-Ac-Sia using molecular docking.

Authors

Xiaoyu Liu, Jingying Zhao, Sicong Li, Cai Wei, Shihang Wang, Xuanyu Xu, Yin Zheng, Xiangyu Deng, Wenliang Yuan, Xiaomin Zeng, et al.

Journal of Bioinformatics and Computational Biology (JBCB), 2022  |  Volume 20, Issue 1, 2150034

Paper

Abstract

This study employed molecular docking approaches to clarify the real receptor binding site between the human coronavirus HCoV-HKU1 and its receptor 9-O-acetylated sialic acid (9-O-Ac-Sia). Understanding the precise binding mechanism between the virus and its receptor is crucial for developing antiviral strategies against HCoV-HKU1 infections.

Method

  • Structural Modeling: Built 3D models of HCoV-HKU1 surface proteins
  • Molecular Docking: Performed docking simulations between viral proteins and 9-O-Ac-Sia
  • Binding Site Analysis: Identified and characterized key residues involved in receptor binding
  • Interaction Analysis: Analyzed hydrogen bonding, hydrophobic interactions, and electrostatic contacts

Key Results

  • Binding Site Identification: Clarified the precise binding site between HCoV-HKU1 and 9-O-Ac-Sia
  • Key Residue Characterization: Identified critical amino acid residues mediating the interaction
  • Antiviral Insights: Provided structural basis for the development of antiviral therapeutics
  • Coronavirus Biology: Enhanced understanding of coronavirus receptor recognition mechanisms

BibTeX

@article{liu2022clarifying,
  title={Clarifying real receptor binding site between coronavirus HCoV-HKU1 and 9-O-Ac-Sia based on molecular docking},
  author={Liu, Xiaoyu and Zhao, Jingying and Li, Sicong and Wei, Cai and Wang, Shihang and Xu, Xuanyu and Zheng, Yin and Deng, Xiangyu and Yuan, Wenliang and Zeng, Xiaomin and others},
  journal={Journal of Bioinformatics and Computational Biology},
  volume={20},
  number={01},
  pages={2150034},
  year={2022}
}