Atractylodes macrocephala, as a common Chinese traditional medicine, plays an important role in the treatment of digestive tract diseases and many kinds of tumors, showing great medicinal value. However, due to the complexity of Chinese traditional medicine of compounding, information on the main active ingredients of Atractylodes macrocephala are not clear. In this study, the main active ingredients, drug targets and the relationship with diseases of Atractylodes macrocephala were investigated by using Chinese traditional medicine network pharmacology and bioinformatics, with a view to providing theoretical basis for clinical experiments. The results showed that seven active substances were retrieved from TCMSP (https://old.tcmsp-e.com/tcmsp.php) database, and 44 target genes were predicted by Pharmmaper. Eight core proteins, including ALB, EGFR, MAPK1, AR, MAPK14, PGR, MAPK8, and ANXA5, were obtained from String Protein Interaction Database. Further analysis by KEGG and GO pathway enrichment indicated that the above proteins were involved in metabolic pathways such as inflammatory response and cancer. Meanwhile, disease association analysis showed that Atractylodes macrocephala could treat inflammation, Alzheimer's disease and various tumors. The present study demonstrated the efficacy of Atractylodes macrocephala in treating different diseases from its active ingredients, drug targets and pathways, which suggests that Atractylodes macrocephala has potential multiple medicinal values in the future.

Ming Cheng, Xuyang Min, Xukun Yu, Ziyan Zhao. Bioinformatics study of active substances and disease targets of atractylodes macrocephala based on network pharmacology. International Journal of Frontiers in Medicine (2023), Vol. 5, Issue 9: 64-72. https://doi.org/10.25236/IJFM.2023.050911.

[1] Ruqiao, L., et al. “Rhizoma Atractylodis Macrocephalae: A Review of Photochemistry, Pharmacokinetics and Pharmacology.” Die Pharmazie, vol. 75, no. 2, 20 Mar. 2020, pp. 42–55, pubmed. ncbi.nlm.nih.gov/32213234/, https://doi.org/10.1691/ph.2020.9738.

[2] Yang, Liu, et al. “A Review of the Ethnopharmacology, Phytochemistry, Pharmacology, Application, Quality Control, Processing, Toxicology, and Pharmacokinetics of the Dried Rhizome of Atractylodes Macrocephala.” Frontiers in Pharmacology, vol. 12, 3 Nov. 2021, p. 727154, www.ncbi.nlm. nih. gov/ pmc/ articles/PMC8595830/, https://doi.org/10.3389/fphar.2021.727154.

[3] Fu, Xiu-Qiong, et al. “Inhibition of STAT3 Signalling Contributes to the Antimelanoma Action of Atractylenolide II.” Experimental Dermatology, vol. 23, no. 11, 1 Nov. 2014, pp. 855–857, pubmed. ncbi. nlm.nih.gov/25073716/, https://doi.org/10.1111/exd.12527.

[4] Zhang, Dan, et al. “Atractylenolide III Induces Apoptosis by Regulating the Bax/Bcl-2 Signaling Pathway in Human Colorectal Cancer HCT-116 Cells in Vitro and in Vivo.” Anti-Cancer Drugs, vol. 33, no. 1, 13 Sept. 2021, pp. 30–47, https://doi.org/10.1097/cad.0000000000001136.

[5] Long, Fangyi, et al. “Atractylenolide-I Suppresses Tumorigenesis of Breast Cancer by Inhibiting Toll-like Receptor 4-Mediated Nuclear Factor-ΚB Signaling Pathway.” Frontiers in Pharmacology, vol. 11, 8 Dec. 2020, https://doi.org/10.3389/fphar.2020.598939. Accessed 28 Jan. 2022.

[6] Yang, S., Zhang, J., Yan, Y., Yang, M., Li, C., Li, J., Zhong, L., Gong, Q., & Yu, H. (2020). Network Pharmacology-Based Strategy to Investigate the Pharmacologic Mechanisms of Atractylodes macrocephala Koidz. for the Treatment of Chronic Gastritis. Frontiers in Pharmacology, 10. https: // doi. org/10.3389/fphar.2019.01629

[7] Bailly, C. (2021). Atractylenolides, essential components of Atractylodes-based traditional herbal medicines: Antioxidant, anti-inflammatory and anticancer properties. European Journal of Pharmacology, 891, 173735. https://doi.org/10.1016/j.ejphar. 2020.173735

[8] Zhang, H., & Zhang, S. (2017). Research progress of targeted therapy for EGFR gene in non-small cell lung cancer. Chinese Journal of Lung Cancer, 20(1). https://doi.org/10.3779/j.issn.1009-3419. 2017. 01. 09. .

[9] Culig, Zoran, and Frédéric R. Santer. “Androgen Receptor Signaling in Prostate Cancer.” Cancer and Metastasis Reviews, vol. 33, no. 2-3, 3 Jan. 2014, pp. 413–427, https://doi.org/10.1007/s10555-013-9474-0.

[10] Waghela, Bhargav N., et al. “AGE-RAGE Synergy Influences Programmed Cell Death Signaling to Promote Cancer.” Molecular and Cellular Biochemistry, vol. 476, no. 2, 1 Feb. 2021, pp. 585–598, pubmed.ncbi.nlm.nih.gov/33025314/, https://doi.org/10.1007/s11010-020-03928-y. Accessed 18 Aug. 2023.

[11] Wang, Y., Li, Y., Yang, W., Gao, S., Lin, J., Wang, T., Zhou, K., & Hu, H. (2018). Ginsenoside Rb1 inhibit apoptosis in rat model of Alzheimer’s disease induced by Aβ1-40. American Journal of Translational Research, 10(3), 796–805. https://pubmed.ncbi.nlm.nih.gov/29636869/.

[12] Zhang, Y., Zhuang, D., Wang, H., Liu, C., Lv, G., & Meng, L.-J. (2021). Preparation, characterization, and bioactivity evaluation of oligosaccharides from Atractylodes lancea (Thunb.) DC. Carbohydrate Polymers, 118854. https://doi.org/10.1016/j.carbpol.2021.118854.

[13] Xie, W. J., Lin, Y., Liang, Q. R., Zhong, S. W., Situ, H. L., & Chen, Y. (2018). Analysis of professor Lin Yi's experience for metastasis breast cancer by data mining. China Journal of Chinese Materia Medica, 43(15), 3198-3204. https://doi.org/10.19540/j.cnki.cjcmm.2018.0095.