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ORIGINAL RESEARCH article

Front. Med.
Sec. Dermatology
Volume 11 - 2024 | doi: 10.3389/fmed.2024.1454776

Network pharmacology and molecular docking approach to elucidate the mechanisms of safflower, phellodendron, scutellaria baicalensis, coptis, and gardenia in hand-foot syndrome

Provisionally accepted
Pengxing Li Pengxing Li 1*Lizhu Chen Lizhu Chen 2Jianhui Liu Jianhui Liu 3
  • 1 Department of gastrointestinal surgery, Shaowu Municiple Hospital, Nanping, Fujian Province, China, Shaowu, China
  • 2 School of Oncology Clinical Medicine, Fujian Medical University, Fujian Provincial Cancer Hospital, Fujian, China
  • 3 Department of Traditional Chinese Medicine, Beijing Haidian Hospital, Peking University, Haidian, Beijing, China

The final, formatted version of the article will be published soon.

    Background: Safflower, phellodendron, scutellaria baicalensis, coptis, and gardenia (SPSCG) are medicinal plants with a wide range of anti-inflammatory and antioxidant effects. However, the related mechanism of SPSCG against hand-foot syndrome (HFS) has yet to be revealed.To investigate the mechanisms of SPSCG in the treatment of HFS using the Network Pharmacology.Methods: Active ingredients and targets of SPSCG for HFS were screened by the Chinese Medicine Systems Pharmacology (TCMSP) and Swiss Target Prediction databases. Potential therapeutic targets were collected from the GeneCards and OMIM databases. Subsequently, protein-protein interactions (PPI), Gene Ontology (GO) annotations, and pathways from the Kyoto Encyclopedia of Genes and Genomes (KEGG) were performed to investigate the potential mechanism of the SPSCG in HFS. Then, molecular docking and molecular dynamics simulations were performed to predict the binding interactions between the active compound and the core target.Finally, vitro experiments were used to verify the repair effect of key ingredients of SPSCG on cell damage caused by 5-Fluorouracil.Results: Quercetin, kaempferol, β-sitosterol, and stigmasterol were identified as the major active components of SPSCG. GO analysis showed a total of 1127 biological processes, 42 terms cellular components, and 57 molecular functions. KEGG analysis showed that the MAPK, TNF, and IL-17 signaling pathways were significantly enriched. The PPI analysis discovered that EGFR, CASP3, AKT1, CCND1, and CTNNB1 shared the highest centrality among all target genes. The experimental results confirmed that these SPSCG active ingredients could treat HFS by reducing inflammation reaction and promoting cell damage repair.SPSCG may alleviate HFS by exerting antioxidative effects and suppressing inflammatory responses.

    Keywords: Hand-Foot Syndrome, molecular mechanism, Network Pharmacology, Traditional Chinese Medicine, molecular docking

    Received: 25 Jun 2024; Accepted: 03 Sep 2024.

    Copyright: © 2024 Li, Chen and Liu. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Pengxing Li, Department of gastrointestinal surgery, Shaowu Municiple Hospital, Nanping, Fujian Province, China, Shaowu, China

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.