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A Study Against Colon Cancer Mechanism of Xanthium sibiricum Herba Based on Computer Simulation and Bioinformatics.

التفاصيل البيبلوغرافية
العنوان: A Study Against Colon Cancer Mechanism of Xanthium sibiricum Herba Based on Computer Simulation and Bioinformatics.
المؤلفون: Qi Y; Traditional Chinese Medicine College, Guangdong Pharmaceutical University Guangzhou, 510006, China., Cai JH; Traditional Chinese Medicine College, Guangdong Pharmaceutical University Guangzhou, 510006, China., Deng QT; Traditional Chinese Medicine College, Guangdong Pharmaceutical University Guangzhou, 510006, China., Zeng YN; Traditional Chinese Medicine College, Guangdong Pharmaceutical University Guangzhou, 510006, China., Wang QH; Traditional Chinese Medicine College, Guangdong Pharmaceutical University Guangzhou, 510006, China.; Key Laboratory of North Medicine Foundation and Application Research, Ministry of Education/Heilongjiang Key Laboratory of Pharmacodynamic Substances of Traditional Chinese Medicine and Natural Medicines, Heilongjiang University of Traditional Chinese Medicine, Harbin 150040, Guangzhou, 510145, China.
المصدر: Combinatorial chemistry & high throughput screening [Comb Chem High Throughput Screen] 2024; Vol. 27 (12), pp. 1716-1734.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Bentham Science Publishers Country of Publication: United Arab Emirates NLM ID: 9810948 Publication Model: Print Cited Medium: Internet ISSN: 1875-5402 (Electronic) Linking ISSN: 13862073 NLM ISO Abbreviation: Comb Chem High Throughput Screen Subsets: MEDLINE
أسماء مطبوعة: Publication: Saif Zone, Sharjah, U.A.E. : Bentham Science Publishers
Original Publication: Hilversum, Netherlands ; Miami, FL : Bentham Science Publishers, c1998-
مواضيع طبية MeSH: Computational Biology* , Apoptosis*/drug effects , Xanthium*/chemistry , Colonic Neoplasms*/drug therapy , Colonic Neoplasms*/pathology , Molecular Docking Simulation*, Humans ; Proto-Oncogene Mas ; Antineoplastic Agents, Phytogenic/pharmacology ; Antineoplastic Agents, Phytogenic/chemistry ; Antineoplastic Agents, Phytogenic/isolation & purification ; Cell Proliferation/drug effects ; Molecular Dynamics Simulation ; Computer Simulation ; Drug Screening Assays, Antitumor
مستخلص: Introduction: Cancer is one of the leading causes of death worldwide, accounting for nearly one in six deaths in 2020. As a folk medicine, Xanthium sibiricum Herba (XSH) has been used many times in clinical practice for the treatment of various diseases. With the increasing number of cancer patients, there is a clinical need to find effective anti-cancer drugs.
Aim: This study aims to explores the bioactivity and the anti-cancer mechanism of XSH.
Methods: In this study, bioinformatics, network pharmacology, molecular docking, molecular dynamics simulation techniques, and apoptosis assay were used to explore the bioactivity and the anti- cancer mechanism of XSH.
Results: Finally, seven active ingredients in XSH after the screening were obtained, the two most active compounds were β-sitosterol and aloe-emodin, and good anti-cancer activity of XSH was predicted.
Discussion: Four core targets were obtained from the PPI network map, namely Caspase-3 (CASP3), Transcription factor AP-1 (JUN), Myc proto-oncogene protein (MYC), and cellular tumor antigen p53 (TP53). GO and KEGG analyses showed that the mechanism of XSH anti-cancer is mainly related to the apoptosis process, and the main signaling pathways are enriched in the p53 signaling pathway, Apoptosis, and MAPK signaling. The molecular docking and molecular dynamics simulation results showed that CASP3, JUN, MYC, and TP53 had a high affinity with β- sitosterol and aloe-emodin. Bioinformatics analyses demonstrated the importance of core targets. Apoptosis assay showed that XSH could significantly promote the apoptosis of cancer cells, and inhibit their proliferation and migration, especially colon cancer cells.
Conclusion: This study uncovered the main active components, bioactivities, and potential targets of XSH, and further revealed the multi-component, multi-target, and multi-pathway mechanism of XSH for cancer treatment and promoting apoptosis.
(Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)
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معلومات مُعتمدة: 2018YFC1707100 National Key Research and Development Program of China
فهرسة مساهمة: Keywords: Xanthium sibiricum Herba; anti-cancer; bioinformatics.; colon cancer; molecular docking and molecular dynamics simulation; network pharmacology
المشرفين على المادة: 0 (Proto-Oncogene Mas)
0 (Antineoplastic Agents, Phytogenic)
0 (MAS1 protein, human)
تواريخ الأحداث: Date Created: 20230505 Date Completed: 20240715 Latest Revision: 20240715
رمز التحديث: 20240715
DOI: 10.2174/1386207326666230504154304
PMID: 37143277
قاعدة البيانات: MEDLINE
الوصف
تدمد:1875-5402
DOI:10.2174/1386207326666230504154304