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.
"The active components in XFZYD mainly target rennin, ACE, and ACE2 in renin-angiotensin system (RAS), which modulates the cardiovascular physiological function. It was proved that promiscuous drugs in TCM might be more effective for treating cardiosystem diseases, which tend to result from multitarget abnormalities, but not from a single defect . "
[Show abstract][Hide abstract] ABSTRACT: The traditional Chinese medicine (TCM), which has thousands of years of clinical application among China and other Asian countries, is the pioneer of the "multicomponent-multitarget" and network pharmacology. Although there is no doubt of the efficacy, it is difficult to elucidate convincing underlying mechanism of TCM due to its complex composition and unclear pharmacology. The use of ligand-protein networks has been gaining significant value in the history of drug discovery while its application in TCM is still in its early stage. This paper firstly surveys TCM databases for virtual screening that have been greatly expanded in size and data diversity in recent years. On that basis, different screening methods and strategies for identifying active ingredients and targets of TCM are outlined based on the amount of network information available, both on sides of ligand bioactivity and the protein structures. Furthermore, applications of successful in silico target identification attempts are discussed in detail along with experiments in exploring the ligand-protein networks of TCM. Finally, it will be concluded that the prospective application of ligand-protein networks can be used not only to predict protein targets of a small molecule, but also to explore the mode of action of TCM.
Evidence-based Complementary and Alternative Medicine 06/2013; 2013(15):806072. DOI:10.1155/2013/806072 · 1.88 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: Many edible plant metabolites are known to be useful as cellular antioxidants. In the search for antioxidative chemicals from native fruits of the Campania region of Italy, Prunus cerasus L., an acidic cherry widely used for culinary purposes, has been studied. Fruit crude extracts (MeOH, EtOAc, and hexane) were submitted to an antioxidative screening using specific assay media characterized from the presence of highly reactive radical species (DPPH*, ABTS*+, O2*-, NO) or lipoperoxidation markers. The reducing power of the samples was also determined. It was observed that the most polar extracts in MeOH and EtOAc were able to exercise a massive and dose-increasing antioxidative capacity. The peculiar efficacy of the same extracts was revealed by investigating their protein and deoxyribose oxidation capacity. A preliminary analysis of total phenol, flavonoid, and anthocyanin contents together with biological screening data put the basis on P. cerasus fruit phytochemical investigation of methanolic extract. Twenty secondary metabolites were isolated and characterized by spectroscopic (especially 1D and 2D NMR) and spectrometric techniques. 1-(4-Hydroxyphenyl)-1,2-ethanediol-1,2-bis-1-O-beta-D-glucopyranoside (3), (4-hydroxy-3-methoxyphenyl)methanol-1-O-beta-D-gentiobioside (4), epicatechin-3-malate (14), and epicatechin-3-(1''-methyl)malate (15) were isolated for the first time. All of the compounds were evaluated for their radical scavenging activity on DPPH*, O2*-, and NO. Flavonoids and quinic acid derivatives were found to be the more antioxidative substances.
Journal of Agricultural and Food Chemistry 04/2008; 56(6):1928-35. DOI:10.1021/jf0734727 · 2.91 Impact Factor
[Show abstract][Hide abstract] ABSTRACT: To study the pharmacological properties of Tougu Xiaotong Granule (TGXTG) in preventing and treating knee osteoarthritis (KOA) at the molecular level.
The computational methods, including principal component analysis, molecular docking, target-ligand space distribution, and the predictions of absorption, distribution, metabolism, excretion and toxicity (ADMET), were introduced to characterize the molecules in TGXTG.
The structural properties of molecules in TGXTG were more: diverse than those of the drug/drug-like molecules, and TGXTG could interact with significant target enzymes related to KOA. In addition, the cluster of effective components was preliminarily identified by the target-ligand space distributions. As to the results of ADMET properties, some of them were unsatisfactory, and were merely regarded as references here.
Based on this computational pharmacology study, TGXTG is a broad-spectrum recipe inhibiting many important target enzymes, which could effectively postpone the degeneration of spectrum cartilage by coordinately inhibiting the biological effects of cytokines, matrix metallopeptidase 3, and oxygen free radicals. radicals.
Chinese Journal of Integrative Medicine 10/2009; 15(5):371-6. DOI:10.1007/s11655-009-0371-x · 1.22 Impact Factor
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