Author(s)

Pengfei Wang ¹, Wenxian Zheng ¹, Jianping Yang ¹

Affiliation(s)

¹ Department of Pediatric Hematology & Oncology, Guangzhou Women and Children's Medical Center, Guangzhou Medical University, Guangzhou, 510623, China

Corresponding Author

Jianping Yang

ABSTRACT

Tumor Necrosis Factor (TNF, also known as Tumor Necrosis Factor, TNF-Alpha), is an important inflammatory factor that plays an important role in autoimmune diseases. Its monoclonal antibodies have been widely used in rheumatic immune diseases, but they require injection and are expensive, and may produce corresponding antibodies, leading to a decrease in efficacy. Developing oral formulations with anti TNF effects can compensate for the shortcomings of monoclonal antibodies, which has significant significance. This study used computer-aided methods to screen small molecule compounds with anti-TNF effects from the active ingredient datebases of traditional Chinese medicine, and identified traditional Chinese medicine with anti-TNF effects. 100 compounds with the strongest binding force to TNF were selected from databases such as TCM, TCMD, and ZINC, respectively. The ADMET lab2.0 online database was used to predict the oral absorption and toxicity of selected small molecule compounds. Compounds with an oral absorption ≥ 20% and no carcinogenic, teratogenic, mutagenic, or cardiac toxicity were retained. TCM retained 19 compounds, TCMD retained 13 compounds, and ZINC retained 25 compounds. Using AutoDock Vina 1.1.2 software, 13 compounds screened from TCMD were molecularly docked with TNF, resulting in the removal of Vitamin K2 and Saussureamine A, due to their low binding energy. Finally, 11 small molecule compounds with potential anti-TNF effects were obtained, and these compounds were searched through the TCMD database to obtain their sources of traditional Chinese medicine or medicinal plants. Sophoranochrome from the Sophora subprostrata, Neoarctin B from the Arctium lappa, 5-Hydroxy-7-methoxy-3', 4'-diacetoxy-6-(6,6-dimethyl-2-oxo-cyclohexylmethyl) flavone from the Helminthostachys zeylanica and 8-Geranyloxy psoralen from the Pleurospermum rivulorum are likely to have significant anti-TNF effects. Therefore, these traditional Chinese medicines are worthy of further in vitro experimental research.

KEYWORDS

Computer Assisted Screening; Small Molecule Inhibitors; TNF; Traditional Chinese Medicine

CITE THIS PAPER

Pengfei Wang, Wenxian Zheng, Jianping Yang. Computer-Aided Screening of anti-TNF Traditional Chinese Medicine. MEDS Chinese Medicine (2026). Vol. 8, No. 1, 120-128. DOI: http://dx.doi.org/10.23977/medcm.2026.080114.

REFERENCES

[1] Grazioli L, Alzani R, Ciomei M, et al. Inhibitory effect of suramin on receptor binding and cytotoxic activity of tumor necrosis factor α[J]. International journal of immunopharmacology, 1992, 14(4): 637-642.
[2] Xiao H Y, Li N, Duan J J W, et al. Biologic-like in vivo efficacy with small molecule inhibitors of TNFα identified using scaffold hopping and structure-based drug design approaches[J]. Journal of Medicinal Chemistry, 2020, 63(23): 15050-15071.
[3] Trott O, Olson A J. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading[J]. Journal of computational chemistry, 2010, 31(2): 455-461.
[4] Richmond V, M Michelini F, A Bueno C, et al. Small molecules as anti-TNF drugs[J]. Current Medicinal Chemistry, 2015, 22(25): 2920-2942.
[5] Choi H, Lee Y, Park H, et al. Discovery of the inhibitors of tumor necrosis factor alpha with structure-based virtual screening[J]. Bioorganic & medicinal chemistry letters, 2010, 20(21): 6195-6198.
[6] Chan D S H, Lee H M, Yang F, et al. Structure-based discovery of natural product-like TNF-α inhibitors[J]. Angewandte Chemie (International Ed. in English), 2010, 49(16): 2860.

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