Target-Oriented Screening of Traditional Chinese Medicine Potential Inhibitors Against African Swine Fever Virus dUTPase and Preliminary Evaluation of Enzymatic Activity Effects
Randomized trial identifies potential inhibitors of ASFV dUTPase from Traditional Chinese Medicine compounds, suggesting therapeutic avenues.
Key Points
To identify potential Traditional Chinese Medicine inhibitors targeting ASFV dUTPase and evaluate their enzymatic activity.
Conducted molecular docking with a TCM compound library using a crystal structure of ASFV dUTPase.
Performed 100 ns molecular dynamics simulations via GROMACS and binding energy calculations with the MM/PBSA method.
Conducted in vitro enzymatic inhibition assays to verify the activity of candidate compounds.
Ligustroflavone and 9‴-Methyl salvianolic acid B showed inhibitory activity against ASFV dUTPase with IC50 values of 1.87 mM and 0.92 mM, respectively.
Salvianolic acid B and Kukoamine B were initially screened but Kukoamine B showed no inhibitory effect.
Identified four candidate compounds with favorable binding potential for further anti-ASF drug development.