Potential synergism and inhibitors to multiple target enzymes of Xuefu Zhuyu Decoction in cardiac disease therapeutics: a computational approach.
In order to study the drug-like features of Xuefu Zhuyu Decoction (XFZYD), a Traditional Chinese Medicinal recipe, three different computational methods were introduced to characterize the molecules in XFZYD, including chemical space distribution, docking protocol, and ADME prediction. Chemical space compared between the compound sets from XFZYD and drug/drug-like shows XFZYD may have desired interaction with broader protein targets. And the docking results show that the XFZYD is a broad-spectrum recipe inhibiting many important target enzymes. Together with the predictions of ADME properties, clue of potential synergism of XFZYD was obtained.
Huang
Qin
Q
Peking University, Colloge Chemistry & Molecular Engineering, Beijing 100871, PR China.
Qiao
Xuebin
X
Xu
Xiaojie
X
D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology*; D006331:Heart Diseases / Q000188:drug therapy*; D006860:Hydrogen Bonding; D008024:Ligands; D008968:Molecular Conformation; D008970:Molecular Weight; D025341:Principal Component Analysis
D004365:Drugs, Chinese Herbal; D004791:Enzyme Inhibitors; D008024:Ligands; C513826:Xue-Fu-Zhu-Yu decoction