Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir; Jinyoung Park; Eun-Taek Han; Jin-Hee Han; Won Sun Park; Mubashir Hassan; Andrzej Kloczkowski; Wanjoo Chun

doi:10.1371/journal.pone.0315245

Loading metrics

Open Access

Peer-reviewed

Research Article

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir ,

Contributed equally to this work with: Muhammad Yasir, Jinyoung Park

Roles Formal analysis, Writing – original draft

Affiliation Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon, Republic of Korea
⨯
Jinyoung Park ,

Contributed equally to this work with: Muhammad Yasir, Jinyoung Park

Roles Formal analysis, Investigation

Affiliation Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon, Republic of Korea
⨯
Eun-Taek Han,

Roles Data curation

Affiliation Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon, Republic of Korea
⨯
Jin-Hee Han,

Roles Data curation

Affiliation Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon, Republic of Korea
⨯
Won Sun Park,

Roles Data curation

Affiliation Department of Physiology, Kangwon National University School of Medicine, Chuncheon, Republic of Korea
⨯
Mubashir Hassan,

Roles Writing – review & editing

Affiliation The Steve and Cindy Rasmussen Institute for Genomic Medicine at Nationwide Children’s Hospital, Columbus, Ohio, United States of America
⨯
Andrzej Kloczkowski,

Roles Writing – review & editing

Affiliation The Steve and Cindy Rasmussen Institute for Genomic Medicine at Nationwide Children’s Hospital, Columbus, Ohio, United States of America
⨯
Wanjoo Chun

Roles Conceptualization, Writing – original draft, Writing – review & editing

* E-mail: wchun@kangwon.ac.kr

Affiliation Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon, Republic of Korea

https://orcid.org/0000-0003-1984-3545

⨯

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir,
Jinyoung Park,
Eun-Taek Han,
Jin-Hee Han,
Won Sun Park,
Mubashir Hassan,
Andrzej Kloczkowski,
Wanjoo Chun

Published: December 27, 2024
https://doi.org/10.1371/journal.pone.0315245

Reader Comments (0)

Post a new comment on this article

Subject Areas
?

For more information about PLOS Subject Areas, click here.
We want your feedback. Do these Subject Areas make sense for this article? Click the target next to the incorrect Subject Area and let us know. Thanks for your help!

Drug interactions
Is the Subject Area "Drug interactions" applicable to this article?

Thanks for your feedback.
Hydrogen bonding
Is the Subject Area "Hydrogen bonding" applicable to this article?

Thanks for your feedback.
Molecular dynamics
Is the Subject Area "Molecular dynamics" applicable to this article?

Thanks for your feedback.
Thiamine
Is the Subject Area "Thiamine" applicable to this article?

Thanks for your feedback.
Drug screening
Is the Subject Area "Drug screening" applicable to this article?

Thanks for your feedback.
Molecular docking
Is the Subject Area "Molecular docking" applicable to this article?

Thanks for your feedback.
Inflammatory diseases
Is the Subject Area "Inflammatory diseases" applicable to this article?

Thanks for your feedback.
Free energy
Is the Subject Area "Free energy" applicable to this article?

Thanks for your feedback.