Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin; Hao Yu; Qiong Deng; Zhu Wang; Jie-Yan Wang; Hao-Long Li; Hui Liang

doi:10.1371/journal.pone.0319608

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Open Access

Peer-reviewed

Research Article

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin ,

Contributed equally to this work with: Mei-Yu Jin, Hao Yu, Qiong Deng

Roles Investigation, Methodology, Software, Writing – original draft, Writing – review & editing

Affiliations Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China, Department of Urology, People’s Hospital of Longhua, Shenzhen, China
⨯
Hao Yu ,

Contributed equally to this work with: Mei-Yu Jin, Hao Yu, Qiong Deng

Roles Investigation, Methodology, Software, Writing – review & editing

Affiliation State Key Laboratory for Diagnosis and Treatment of Severe Zoonotic Infectious Diseases, Key Laboratory for Zoonosis Research of the Ministry of Education, Institute of Zoonosis, and College of Veterinary Medicine, Jilin University, Changchun, China
⨯
Qiong Deng ,

Contributed equally to this work with: Mei-Yu Jin, Hao Yu, Qiong Deng

Roles Funding acquisition, Investigation, Writing – review & editing

Affiliation Department of Urology, People’s Hospital of Longhua, Shenzhen, China
⨯
Zhu Wang,

Roles Resources, Writing – review & editing

Affiliation Department of Urology, People’s Hospital of Longhua, Shenzhen, China
⨯
Jie-Yan Wang,

Roles Software, Writing – review & editing

Affiliation Department of Urology, People’s Hospital of Longhua, Shenzhen, China
⨯
Hao-Long Li,

Roles Investigation, Writing – review & editing

Affiliations Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China, Department of Urology, People’s Hospital of Longhua, Shenzhen, China
⨯
Hui Liang

Roles Project administration, Supervision, Writing – review & editing

* E-mail: lianghui8689@smu.edu.cn

Affiliation Department of Urology, People’s Hospital of Longhua, Shenzhen, China

https://orcid.org/0000-0003-1460-8335

⨯

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin,
Hao Yu,
Qiong Deng,
Zhu Wang,
Jie-Yan Wang,
Hao-Long Li,
Hui Liang

Published: May 5, 2025
https://doi.org/10.1371/journal.pone.0319608

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Figure Placement Update

Posted by PLOS_ONE_Group on 25 Mar 2026 at 18:21 GMT

The authors would like to clarify the following:

I apologize that Result Figure 1 was incorrectly placed in the manuscript, affecting your reading experience.

Result Figure 1 in the manuscript should be inserted after the last sentence of the "Molecular Docking" section in the Methods. The sentence reads: "The flow chart is shown below, as this figure illustrates the process of the method."

No competing interests declared.

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Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

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Figure Placement Update

Posted by PLOS_ONE_Group on 25 Mar 2026 at 18:21 GMT