Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

doi:10.1371/journal.pone.0332798

Loading metrics

Open Access

Peer-reviewed

Research Article

Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: mmalshahrani@nu.edu.sa

Affiliation Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, Najran University, Najran, Saudi Arabia

https://orcid.org/0000-0002-9387-5492

⨯

Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

Published: September 19, 2025
https://doi.org/10.1371/journal.pone.0332798

About the Authors

Mohammed Merae Alshahrani

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: mmalshahrani@nu.edu.sa

Affiliation Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, Najran University, Najran, Saudi Arabia

https://orcid.org/0000-0002-9387-5492

Competing Interests

The author has declared that no competing interests exist.

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.
Colorectal cancer
Is the Subject Area "Colorectal cancer" applicable to this article?

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

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

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

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

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

Thanks for your feedback.
Density functional theory
Is the Subject Area "Density functional theory" applicable to this article?

Thanks for your feedback.