To develop new therapeutic strategies for diabetes mellitus (DM) by analyzing the mechanisms of action of traditional Chinese medicine (TCM) “xiaoke” formulae (TCM prescriptions for remedying xiaoke).

We characterized 291 xiaoke formulae, including the herbs contained, chemical composition, constituents' targets, and corresponding genes. Xiaoke-related genes were retrieved based on the relationships of constituents' targets and xiaoke formulae, and a threshold of over 95.88% occurrence of each constituent target in the 291 TCM formulae served as a definition for xiaoke-related genes. Upon comparison with DM-related genes in the DisGeNET database, the genes differing in expression between cases administered TCM and synthetic drugs were explored using a TCM grammar system.

The results showed that xiaoke formulae and 14 exclusively xiaoke-related genes were significantly associated with multiple biological processes closely related to DM and diabetic complications (P < .01). Moreover, intervention in the expression of these xiaoke-related genes would affect DM-related genes directly or indirectly.

The 14 xiaoke-related genes APEX1, EHMT2, TSHR, CBX1, FEN1, GMNN, JUN, KMT2A, MAPT, POLI, USP1, PIN1, POLB, and POLK can serve as candidate genes for anti-diabetic drug design. Compared with DM-related genes in DisGeNET, intervention in the expression of 14 xiaoke-related genes by TCM formulae has the potential to not only lower blood glucose, but also reduce the occurrence of some side effects and inhibit the development of diabetic complications. These findings will contribute to the discovery of new strategies for treating DM.

To predict the potential active ingredients (PAIs) and mechanism of action of traditional Chinese medicine formulations used to delay aging.

We incorporated the use of quantum-chemistry calculations and machine learning to predict the active ingredients of some Chinese herbal medicines used to delay aging. Then, a network-pharmacology approach was used to uncover how these PAIs delayed aging.

Twelve PAIs with anti-aging effects were discovered: androsterone, MHP, cortisone, propyl methyl trisulfide, retinol, retinal, cortisol, 11-cis-Retinol (2R, 3R)-3-hydroxyproline, 4,5alpha-Dihydrocortisone (2S)-2-ammonio-6-ureidohexanoate and17alpha, 21-Dihydroxy-5beta-pregnane-3,11,20-trione. Enrichment analyses indicated that a putative compound target and aging target were significantly associated with: regulation of the immune system; insulin receptor signaling pathway; regulation of the mitotic cell cycle; response to nutrient levels; response to oxidative stress; release of cytochrome c from mitochondria; learning or memory; inflammatory response.

A novel method was proposed to predict the PAIs of anti-aging herbal medicines by incorporating quantum-chemistry calculations and machine learning. Then, a network-pharmacology approach was used to uncover how these PAIs delay aging. The information provided by our study on PAIs may aid the discovery of anti-aging drugs.

To systematically explore the effect and mechanism of traditional Chinese herbs in the treatment of allergic rhinitis.

Magnolia flower, xanthium fruit, astragalus root, paniculate cynanchum, scutellaria root, cicada molting, stephania root, small centipeda herb, and licorice root as traditional Chinese herbs are widely used to treat allergic rhinitis. With multiple database integration and entity grammar systems, a molecular interaction network of traditional Chinese herbs for treating allergic rhinitis was established. Bioinformatics approaches were adopted to integrate relevant data and biological information by multiple databases. Molecular interaction network of Chinese herbs for treating allergic rhinitis was constructed based on entity grammar systems model. The network was then used for elucidating the anti-allergic rhinitis mechanism of the Chinese herbs on the molecular level. The subnetworks were also extracted to explicitly display the pathway and targets where effective components acted on.

Traditional Chinese herbs could influence various pathological aspects in allergic rhinitis including the production of pro-inflammatory substances, such as histamine and cytokine interleukin-4 (IL-4), interleukin-13 (IL-13), lowering immunoglobulin E (IgE) level or blocking antigen binding, altering the biological processes of IgE, modulating the balance of T helper (Th) or other cells by cell proliferation and differentiation, mediating cell–cell signaling and second-messenger-mediated signaling, stabilizing the cell membrane, and affecting regulation of cellular defense response.

The research theoretically confirms the mechanism of anti-allergic rhinitis by traditional Chinese herbs, provides important fundamental research information for treatment of allergic rhinitis, and may serve as a reference for new drug development and effective ingredients of compatibility.

This paper discusses the composition of prescription qualitative, quantitative design principles and methods based on herbal property combination, describing the method application in new prescription design.

Qualitative property-combination pattern (PP) calculation was based on bipartite graphing and performing a greedy algorithm which was designed to optimize obtaining a new herbal prescription. Quantitative PP calculation was based on the qualitative computation. To calculate the Euclidean distance for the PP of the new prescription, an optimized algorithm for solving the unknown minimum Euclidean distance was used with, the new weighted proportions. Finally, non-linear optimization software was used to find the minimum Euclidean distance.

Using the PP of classic prescription Large Yin-Nourishing Pill, applying quantitative PP calculation a new prescription was created. Mathematical algorithms based on property combinations of traditional Chinese herbs can be applied to identify compatibility and synergies of herbs within prescriptions, especially classic formulas.

In silico methods can then be used to create new prescriptions or modify existing ones depending on need. This type of automated approach may increase efficiency in designing new drugs based on Chinese herbs.

In this study, the property combinations (PCs) of single herbs, two-herb combinations, and multi-herb prescriptions were studied to determine that the property-combination patterns will be associated with these three levels.

By calculating the prescription PC weight, we analyzed the PCs of the single herb coptis rhizome, the two-herb combination of coptis rhizome and scutellaria root, and the classic prescriptions Coptis Decoction to Resolve Toxicity, White Tiger Decoction to Resolve Toxicity, and Peony Decoction, all three of which contain coptis and scutellaria.

Calculated results show that cold-bitter-lung, cold-bitter-heart, and cold-bitter-stomach are present in both Coptis Decoction and White Tiger Decoction and have the highest PC weights. The weights of coptis and scutellaria in Peony Decoction differs from in their weights in Coptis Decoction and White Tiger Decoction, in that the PCs of highest weights in Peony Decoction are cold-bitter-spleen, cold-bitter-liver, cold-bitter-large intestine, cold-sour-liver, and cold-sour-spleen.

This novel method for exploring the properties and compatibilities of traditional Chinese herbs helps validate the combination theories of herbs. Application of this method may be valuable in designing new efficacious herbal prescriptions.