Effects of naphthoquinone scaffold-derived compounds on head and neck squamous cell carcinoma based on network pharmacology and molecular docking.

IF 1.1 Q4 ONCOLOGY

International journal of clinical and experimental pathology Pub Date : 2025-04-15 eCollection Date: 2025-01-01 DOI:10.62347/CMQJ5473

Yiheng Liao, Lin Qiu, Anqi Tao, Cuiying Li

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引用次数: 0

Abstract

Objectives: This study aimed to analyze the effects of naphthoquinone scaffold-derived compounds on head and neck squamous cell carcinoma (HNSCC) using network pharmacology and molecular docking.

Methods: We screened candidate compounds from the ASINEX database and evaluated their drug likeness and toxicity. They identified 80 compounds with naphthalenone structures, focusing on 1,4-naphthoquinone and 1,2-naphthoquinone scaffolds. The possible targets of these compounds were predicted using databases like SwissTargetPrediction and Similarity Ensemble Approach Database (SEA).

Results: The common targets between the compounds and HNSCC were identified, yielding 65 overlapping targets. A protein-protein interaction (PPI) network was constructed, and 20 hub genes were identified based on centrality metrics. Gene ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis revealed that these compounds' protective effects against HNSCC are associated with cancer-related pathways, such as those in cancer and proteoglycans in cancer. Molecular docking was performed to evaluate the binding affinity between the compounds and hub genes. The results showed that the compounds had strong binding affinities with key targets like MET and TYK2, with binding energies < -5 kcal/mol.

Conclusions: The study suggests that naphthoquinone derivatives could serve as novel chemotherapy agents for HNSCC, warranting further research for clinical application.

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基于网络药理学和分子对接的萘醌类支架衍生化合物对头颈部鳞状细胞癌的影响。

目的：利用网络药理学和分子对接技术，分析萘醌类支架衍生化合物对头颈部鳞状细胞癌（HNSCC）的治疗作用。方法：从ASINEX数据库中筛选候选化合物，对其药物相似性和毒性进行评价。他们鉴定了80种具有萘醌结构的化合物，重点是1,4-萘醌和1,2-萘醌支架。利用SwissTargetPrediction和Similarity Ensemble Approach Database （SEA）等数据库对这些化合物的可能靶点进行预测。结果：确定了化合物与HNSCC的共同靶点，共产生65个重叠靶点。构建了蛋白质-蛋白质相互作用（PPI）网络，并基于中心性指标鉴定了20个枢纽基因。基因本体（GO）富集和京都基因与基因组百科（KEGG）通路分析显示，这些化合物对HNSCC的保护作用与癌症相关的通路有关，如癌症中的通路和癌症中的蛋白聚糖。通过分子对接来评估化合物与枢纽基因的结合亲和力。结果表明，化合物与MET、TYK2等关键靶点具有较强的结合亲和力，结合能< -5 kcal/mol。结论：萘醌衍生物可作为一种新型的恶性鳞癌化疗药物，值得进一步研究用于临床应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International journal of clinical and experimental pathology ONCOLOGY-PATHOLOGY

自引率

0.00%

发文量

审稿时长

1 months

期刊介绍： The International Journal of Clinical and Experimental Pathology (IJCEP, ISSN 1936-2625) is a peer reviewed, open access online journal. It was founded in 2008 by an international group of academic pathologists and scientists who are devoted to the scientific exploration of human disease and the rapid dissemination of original data. Unlike most other open access online journals, IJCEP will keep all the traditional features of paper print that we are all familiar with, such as continuous volume and issue numbers, as well as continuous page numbers to keep our warm feelings towards an academic journal. Unlike most other open access online journals, IJCEP will keep all the traditional features of paper print that we are all familiar with, such as continuous volume and issue numbers, as well as continuous page numbers to keep our warm feelings towards an academic journal.