In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian; Yuanbin Zhang; Yuanhao Shen; Pengcheng Xiao; Daifeng Zhang; Jiadong Xie; Xiong Li; Duo Chen; Kongfa Hu; Chenjun Hu

doi:10.1371/journal.pone.0349376

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Open Access

Peer-reviewed

Research Article

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian ,

Contributed equally to this work with: Guoqiang Bian, Yuanbin Zhang

Roles Conceptualization, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliations School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China, Jiangsu Collaborative Innovation Center of Traditional Chinese Medicine in Prevention and Treatment of Tumor, Nanjing, China, Jiangsu Province Engineering Research Center of TCM Intelligence Health Service, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Yuanbin Zhang ,

Contributed equally to this work with: Guoqiang Bian, Yuanbin Zhang

Roles Formal analysis, Methodology, Software, Validation, Writing – original draft, Writing – review & editing

Affiliations School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China, Jiangsu Collaborative Innovation Center of Traditional Chinese Medicine in Prevention and Treatment of Tumor, Nanjing, China, Jiangsu Province Engineering Research Center of TCM Intelligence Health Service, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Yuanhao Shen,

Roles Data curation, Writing – original draft, Writing – review & editing

Affiliation School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Pengcheng Xiao,

Roles Data curation, Writing – review & editing

Affiliation School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Daifeng Zhang,

Roles Conceptualization, Formal analysis

Affiliation School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Jiadong Xie,

Roles Visualization, Writing – review & editing

Affiliations School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China, Jiangsu Collaborative Innovation Center of Traditional Chinese Medicine in Prevention and Treatment of Tumor, Nanjing, China, Jiangsu Province Engineering Research Center of TCM Intelligence Health Service, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Xiong Li,

Roles Investigation, Writing – review & editing

Affiliation School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Duo Chen,

Roles Supervision, Writing – review & editing

Affiliation School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Kongfa Hu,

Roles Project administration, Writing – review & editing

Affiliations School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China, Jiangsu Collaborative Innovation Center of Traditional Chinese Medicine in Prevention and Treatment of Tumor, Nanjing, China, Jiangsu Province Engineering Research Center of TCM Intelligence Health Service, Nanjing University of Chinese Medicine, Nanjing, China
⨯
Chenjun Hu

Roles Formal analysis, Resources, Supervision, Writing – original draft, Writing – review & editing

* E-mail: hcjhyl@njucm.edu.cn

Affiliations School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing, China, Jiangsu Collaborative Innovation Center of Traditional Chinese Medicine in Prevention and Treatment of Tumor, Nanjing, China, Jiangsu Province Engineering Research Center of TCM Intelligence Health Service, Nanjing University of Chinese Medicine, Nanjing, China

https://orcid.org/0000-0002-9584-6097

⨯

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian,
Yuanbin Zhang,
Yuanhao Shen,
Pengcheng Xiao,
Daifeng Zhang,
Jiadong Xie,
Xiong Li,
Duo Chen,
Kongfa Hu,
Chenjun Hu

Published: May 18, 2026
https://doi.org/10.1371/journal.pone.0349376

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