ArticleViruses2026
Target-Oriented Screening of Traditional Chinese Medicine Potential Inhibitors Against African Swine Fever Virus dUTPase and Preliminary Evaluation of Enzymatic Activity Effects.
Article in Viruses, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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
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