A Network Pharmacology Study on the Active Ingredients and Potential Targets ofTripterygium wilfordiiHook for Treatment of Rheumatoid Arthritis

Abstract

Traditional Chinese medicine has specific effect on some chronic diseases in clinic, especially in rheumatic diseases. Tripterygium wilfordii Hook (TWH) is a traditional Chinese medicine commonly used in the treatment of rheumatoid arthritis (RA); the unique therapeutic effect has been confirmed by a large number of research papers. TWH has many compounds that lead to its active compounds. However, the potential targets and pharmacological and molecular mechanism of its action treatment of rheumatic diseases are not entirely clear. Therefore, the network pharmacology approach is needed to further study and explore its treatment mechanism. We have successfully set up 10 networks, including four major networks and other networks. Four major networks include rheumatoid arthritis disease network, compound-compound target network of TWH, TWH compound target-rheumatoid arthritis disease network, and TWH-rheumatoid arthritis disease-mechanism network. Other networks consist of RA disease and TWH related targets clusters, biological processes, and pathways network. Our study successfully predicted, explained, and confirmed the TWH of RA disease molecular synergy and found the potential of RA related targets, cluster, biological process, and pathways. This study not only provides prompts to the researcher who explores pharmacological and biological molecular mechanism of TWH applying to RA disease, but also proves a feasible method for discovering potential activated compounds from Chinese herbs.

In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus

“…The anti-coronavirus effects of the natural compounds screened by the above method have been mainly confirmed in vitro by direct loading onto cultured cells, thus it does not guarantee their effectiveness in vivo, especially with oral preparation-the principal way in which Chinese herbals are administered. Therefore, to meet the first principle, we ran ADME filters on the natural compounds selected by 4 indices, as used by Hu et al [26]. Among the 115 compounds highlighted by our first step, only 13 passed this screening, showing the necessity of such a test.…”

“…Because Chinese herbal medicines contain many ingredients, and multiple absorbable ingredients might exert their effects on the body, the general effects of herbs may be dictated by all of the absorbable ingredients they contain. With this consideration in mind, we extracted the recorded ingredients of each of the plants selected from the Chinese medicine database and screened these ingredients for drug-likeness and oral availability (via ADME filter) [26,32]. The target proteins of all ingredients passing ADME selection were used for network enrichment to predict the general effects of the herbal plants.…”

“…The indices used for the screening include evaluation of oral bioavailability, Caco-2 permeability, drug-like value, and drug half-life. The threshold values indicating effectiveness for these four indices were > 30%, > À0.4, > 0.18 and > 3 h, respectively, as recommended by Hu et al [26]. The values of these four indices can be obtained from the TCMSP database.…”

Network Pharmacology Study of Heat-Clearing and Detoxifying Traditional Chinese Medicine for Alzheimer's Disease

“…It was confirmed that the ADME (absorption, distribution, metabolism, and excretion) screening model is faster and more effective than other traditional models [17][18][19].…”

“…erefore, the main active ingredients of these herbs were screened in the TCMSP database on the basis of two pharmacokinetic parameters: oral bioavailability (OB) and drug-likeness (DL). OB is extensively used to evaluate the ability of drugs to overcome absorption barriers and enter the blood circulation system and is determined by calculating the relationship between the drug and cytochrome P450s and P-glycoprotein [17,20]. DL represents the ability of potential ingredients to become effective drugs by calculating the similarity with a known drug, which is beneficial to optimize pharmacokinetic properties to affect ADME [17,21].…”