Identification of the active compounds and their mechanisms of medicinal and edible Shanzha based on network pharmacology and molecular docking

Abstract

Shanzha (Crataegus pinnatifida Bunge), an edible traditional Chinese medicine (TCM), has an effect on dyspepsia. However, the investigations of the pharmacological effects have not been carried out. This study aimed to identify the potential targets and pharmacological mechanisms of Shanzha in the treatment of dyspepsia by network pharmacology and molecular docking. Five active compounds and 13 key targets were obtained by a set of bioinformatics assays. Vitexin 7‐glucoside, suchilactone, and 20‐hexadecanoylingenol were the main compounds acting on dyspepsia. The key targets were prostaglandin‐endoperoxide synthase 2 (PTGS2), serine/threonine‐protein kinase mTOR (MTOR), heat shock protein HSP 90‐alpha (HSP90AA1), mitogen‐activated protein kinase 1 (MAPK1), MAPK3, E3 ubiquitin‐protein ligase Mdm2 (MDM2), receptor tyrosine‐protein kinase erbB‐2 (ERBB2), caspase‐3 (CASP3), matrix metalloproteinase‐9 (MMP9), estrogen receptor (ESR1), tumor necrosis factor (TNF), phosphatidylinositol 4,5‐bisphosphate 3‐kinase catalytic subunit alpha isoform (PIK3CA), and peroxisome proliferator‐activated receptor gamma (PPARG), which played the vital roles in TNF, prostate cancer, thyroid hormone, hepatitis B and estrogen signaling pathway. The molecular mechanisms of Shanzha regulating dyspepsia were mainly related to reduction of inflammatory response, controlling cell proliferation and survival, increasing intestinal moisture, and promoting intestinal motility. Practical applications Shanzha has been used as an edible TCM to improve digestion for a long time. However, the ingredients and mechanisms of Shanzha in the treatment of dyspepsia are not clear. In this research, network pharmacological analysis integrated with molecular docking was conducted to investigate the molecular mechanism. The results suggested that the core targets alleviated dyspepsia by reducing the intestinal inflammatory response, increasing intestinal movement, controlling cell physiological activities, and reducing constipation. In summary, this study demonstrated the multiple compounds, targets, and pathways characteristics of Shanzha in the treatment of dyspepsia, which may provide guidance and foundations for further application of edible medicine.

Mechanistic Prediction of Chinese Herb Compound (Zhi Zhu Ma Ren Pill) in the Treatment of Constipation Using Network Pharmacology and Molecular Docking

“…63,64 A further network pharmacology analysis also demonstrated that HSP90AA1 was one of main targets for the treatment of constipation. 65 Collectively, these results indicated that ZZMRP may exert anti-constipation effects through multiple components and targets.…”

Danshen-Shanzha formula for the treatment of atherosclerosis: ethnopharmacological relevance, preparation methods, chemical constituents, pharmacokinetic properties, and pharmacological effects

“…In addition to its traditional usage as a peptic agent, SZ has also been widely employed as foodstuffs in China and the Europe, including soft drink products, jams, juices, tinned goods, ingredients for wines, and a variety of sweet dishes. In recent years, SZ are receiving more and more interest in foodstuffs industry and medical field owing to its well acknowledged health advantages, such as the efficacy in decreasing serum cholesterol levels and lowering the risk of coronary heart disease ( Pei et al, 2022 ).…”

Elucidation of active ingredients and mechanism of action of hawthorn in the prevention and treatment of atherosclerosis

“…At present, it has been widely used in the research of TCM to explain the action targets and active ingredients of TCM in the treatment of diseases, which coincides with the view of the integrity of TCM (Luo et al, 2020). Previously, Pei, Wu, Zheng, Wang, & Zhang (2022) studied the potential mechanism of HT in treating dyspepsia via network pharmacology method.…”