OBJECTIVEVirtual screening was performed to analyze Chemoinformatics of chemical components of Tiaopi Huxin Recipe (TPHXR) to provide guidance for its further research.

METHODSDistribution of some descriptors were described and principal component analysis (PCA) were performed to map these multiple descriptor values into a 2D plane. Molecular docking was conducted to determine the interaction between chemical components of TPHXR and key target enzymes of cardiovascular system.

RESULTSThe chemical components of TPHXR showed good diversity and had drug-like properties. Screening out the anticipate ligands after conformational sampling by program Ligandfit was meaningful to the further research.

CONCLUSIONVirtual screening is a potent tool for exploring the myth of Chinese medicine.