Novel Compound-Target Interactions Prediction for the Herbal Formula Hua-Yu-Qiang-Shen-Tong-Bi-Fang

Abstract

Herbal formulae have a long history in clinical medicine in Asia. While the complexity of the formulae leads to the complex compound-target interactions and the resultant multi-target therapeutic effects, it is difficult to elucidate the molecular/therapeutic mechanism of action for the many formulae. For example, the Hua-Yu-Qiang-Shen-Tong-Bi-Fang (TBF), an herbal formula of Chinese medicine, has been used for treating rheumatoid arthritis. However, the target information of a great number of compounds from the TBF formula is missing. In this study, we predicted the targets of the compounds from the TBF formula via network analysis and in silico computing. Initially, the information of the phytochemicals contained in the plants of the herbal formula was collected, and subsequently computed to their corresponding fingerprints for the sake of structural similarity calculation. Then a compound structural similarity network infused with available target information was constructed. Five local similarity indices were used and compared for their performance on predicting the potential new targets of the compounds. Finally, the Preferential Attachment Index was selected for it having an area under curve (AUC) of 0.886, which outperforms the other four algorithms in predicting the compound-target interactions. This method could provide a promising direction for identifying the compound-target interactions of herbal formulae in silico.

Chinese Herbal Formula Huayu-Qiangshen-Tongbi Decoction Compared With Leflunomide in Combination With Methotrexate in Patients With Active Rheumatoid Arthritis: An Open-Label, Randomized, Controlled, Pilot Study

“…Previous studies have shown that herbal medicine monotherapy or combination therapy has efficacy in relieving clinical symptoms, signs, and indicators of inflammatory activity for RA patients ( 12 , 32 ). According to previous pharmacological studies, the herbals in HQT formula are proven to have a variety of pharmacological effects, such as anti-inflammatory properties, analgesia, and immune suppression ( 33 , 34 ), supporting the clinical efficacy of HQT in RA treatment. The root and rhizoma of S. miltiorrhiza Bunge (Danshen) and the rhizoma of D. nipponica Makino (Chuanshanlong) are the most important components of HQT.…”

“…Previous studies have shown that herbal medicine monotherapy or combination therapy has efficacy in relieving clinical symptoms, signs, and indicators of inflammatory activity for RA patients (12,32). According to previous pharmacological studies, the herbals in HQT formula are proven to have a variety of pharmacological effects, such as anti-inflammatory properties, analgesia, and immune suppression (33,34) fibroblast-like synoviocytes obtained from RA patients (35,36). Also, tanshinone VI, an abietane diterpene extracted from the root of S. miltiorrhiza Bunge, could improve bone loss by inhibiting osteoclastic bone resorption through inhibition of nuclear factor-κB and receptor activator of nuclear factor kappaκ ligand pathways (37).…”

Development of radiation countermeasure agents for acute radiation syndromes

“…86 Compared with the composition of traditional Chinese herbal extracts, Chinese herbal prescriptions are more complex and may act on multiple targets. 87,88 Many studies have investigated the efficacies of several Chinese herbal prescriptions in protecting against acute irradiation-induced injuries. Injection of the traditional Chinese medicine Xuebijing (XBJ) has been used clinically for the treatment of severe pneumonia, sepsis, and multiple organ failure resulting from COVID-19.…”

Triptolide and l-ascorbate palmitate co-loaded micelles for combination therapy of rheumatoid arthritis and side effect attenuation

“…TP has its unique curative effect in the treatment of RA through inhibiting the production of pro-inflammatory cytokines and inflammatory mediators, inhibiting angiogenesis, protecting rheumatoid arthritis cartilage and gene regulation (Liu & Lin, 2006 ). However, its application is greatly restricted by the poor aqueous solubility, and multi-organ toxicity, which are mainly associated with damaging the liver, kidneys, and reproductive system (Wei et al., 2019 ; Xie et al., 2020 ). Thus, it is desirable to explore an effective and safe drug carrier to improve the pharmacological performance of triptolide.…”