[Chemoinformatics study of tiaopi huxin recipe].
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.


CONCLUSIONS
Virtual screening is a potent tool for exploring the myth of Chinese medicine.
Zhu
Wei
W
Heart Center, Guangdong Provincial Hospital of Traditional Chinese Medicine, Guangzhou.
Huang
Qin
Q
Chen
Ke-ji
KJ
D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D008517:Phytotherapy / Q000379:methods*; D025341:Principal Component Analysis
D004365:Drugs, Chinese Herbal