Discovery of a Heparan Sulfate Binding Domain in Monkeypox Virus H3 as an Anti-poxviral Drug Target Combining AI and MD Simulations
Bin Zheng, Meimei Duan, Yifen Huang, Shangchen Wang, Jun Qiu, Zhuojian Lu, Lichao Liu, Guojin Tang, Lin Cheng, Peng Zheng
The paper identifies a conserved heparan sulfate binding domain in MPXV H3 using AI and MD simulations, validates its role in viral adhesion, and demonstrates a protein inhibitor that disrupts this interaction, inhibiting infection in vitro and in vivo.
eLife · Aug 13, 2024Peer-reviewedBiophysics