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[Chemoinformatics study of tiaopi huxin recipe]
Wei Zhu1, Qin Huang, Ke-ji Chen
1Heart Center, Guangdong Provincial Hospital of Traditional Chinese Medicine, Guangzhou.
Objective:
Virtual screening was performed to analyze Chemoinformatics of chemical components of Tiaopi Huxin Recipe (TPHXR) to provide guidance for its further research.
Methods:
Distribution 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.
Results:
The 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.
Conclusion:
Virtual screening is a potent tool for exploring the myth of Chinese medicine.