Viruses · Published 2026-07-23 · DOI 10.3390/v18080809
Mengqi Zhao, Xinyu Dai, Hao Tang, Changde Wu, Junjuan Fan, Shouhua Feng, Kang Ou, Gen Lu, Xuesong Fang, Xiaoyue Chen, Shu Wei, Zuofeng Yang, Jinling Liu
African swine fever (ASF), caused by African swine fever virus (ASFV), is a highly contagious disease that has brought severe economic losses to the global swine industry. ASFV dUTPase is a key enzyme modulating viral nucleotide metabolism and genome stability, serving as a specific structural target for anti-ASF lead discovery. Based on the crystal structure of ASFV dUTPase (Georgia 2008/1 strain), we established a molecular docking model to virtually screen a Traditional Chinese Medicine (TCM) compound library following ADME-based filtration. We further conducted 100 ns molecular dynamics (MD) simulations via GROMACS and calculated binding free energies using the MM/PBSA method, followed by in vitro enzymatic inhibition assays for verification. Four candidate compounds, namely Salvianolic acid B, Kukoamine B, Ligustroflavone and 9‴-Methyl salvianolic acid B, showed favorable structural accommodation and binding potential. In vitro tests indicated that Ligustroflavone and 9‴-Methyl salvianolic acid B exhibited preliminary inhibitory activity against ASFV dUTPase, with IC<sub>50</sub> values of 1.87 mM and 0.92 mM, respectively, while Kukoamine B showed no inhibitory effect. This study identified potential TCM-derived lead molecules targeting ASFV dUTPase, providing new references and candidate compounds for the development of anti-ASF therapeutics.
Abstract from DOAJ. Public domain (CC0 1.0).
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Zhao, M., Dai, X., Tang, H., et al. (2026). Target-Oriented Screening of Traditional Chinese Medicine Potential Inhibitors Against African Swine Fever Virus dUTPase and Preliminary Evaluation of Enzymatic Activity Effects. Viruses. https://doi.org/10.3390/v18080809