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Advance in Biological Research

ISSN Online: 2635-0319 CODEN: ABRDF6
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ArticleOpen Access http://dx.doi.org/10.26855/abr.2026.06.003

Integrated Network Toxicology and Molecular Docking for Elucidating Nicotine Toxicity and Mechanisms in Nasopharyngeal Carcinoma

Zhenlian Xie1,#, Zhang Feng2,#,*

1Department of Oncology, Pingnan County People's Hospital, Guigang 537300, Guangxi, China.

2Department of Otolaryngology Head and Neck Surgery, Pingnan County People's Hospital, Guigang 537300, Guangxi, China.

#Both authors contributed equally to this work.

*Corresponding author: Zhang Feng

Published: June 10, 2026

Abstract

Background: Nicotine, a key component of cigarette smoke, has been implicated in tumor progression and angiogenesis across multiple cancer types, including nasopharyngeal carcinoma (NPC). However, the specific targets and mechanisms through which nicotine influences NPC remain incompletely understood. Methods: The ProTox 3.0 platform was utilized to assess the toxicity of nicotine. The primary chemical structure and action targets of nicotine were identified using the Swiss Target Prediction, ChEMBL, and PubChem databases. Network toxicology approaches were employed to investigate the pathogenic pathways and mechanisms underlying nicotine’s effect on NPC. Machine learning techniques facilitated the identification of core targets. Molecular docking was then performed to evaluate the binding affinity between nicotine and these core targets. Additionally, single-cell technology was applied to explore the expression patterns of these core targets across different cell types in NPC. Results: Nicotine was found to exhibit significant neurotoxicity and respiratory toxicity. Fourteen shared targets between nicotine and NPC were identified. Functional enrichment analysis revealed that these genes were primarily involved in pathogen infection, cancer, and the PI3K-Akt signaling pathway. Machine learning identified five core targets (CHRNA6, CNR2, LAMB1, LAMB3, MAOB). Molecular docking confirmed that nicotine strongly binds to four of these core targets. Furthermore, single-cell sequencing revealed significant expression variability of the core targets across distinct cell clusters in NPC. Conclusion: This multidimensional analysis identified CHRNA6, CNR2, LAMB1, LAMB3, and MAOB as potential targets for nicotine-induced NPC. The findings contribute new scientific evidence for evaluating nicotine’s toxicological effects and hold substantial public health implications. 

Keyword

Network toxicology; machine learning; molecular docking; single-cell RNA sequencing; nicotine; nasopharyngeal carcinoma

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Copyright

© 2026 by the author(s).
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives (CC BY-NC-ND) license, which permits non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited and is not modified or adapted.
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How to cite this paper

Integrated Network Toxicology and Molecular Docking for Elucidating Nicotine Toxicity and Mechanisms in Nasopharyngeal Carcinoma

How to cite this paper: Zhenlian Xie, Zhang Feng. (2026) Integrated Network Toxicology and Molecular Docking for Elucidating Nicotine Toxicity and Mechanisms in Nasopharyngeal CarcinomaAdvance in Biological Research7(1), 20-36.

DOI: http://dx.doi.org/10.26855/abr.2026.06.003