Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan; Umar Farooq; Aneela Khushal; Tanveer A. Wani; Seema Zargar; Sara Khan

doi:10.1371/journal.pone.0321500

Loading metrics

Open Access

Peer-reviewed

Research Article

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan ,

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: sarakhancit@gmail.com (SK); umarf@cuiatd.edu.pk (UF); naseemkhan.tareen@gmail.com (MNK)

Affiliation Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Pakistan

https://orcid.org/0000-0002-0621-665X

⨯
Umar Farooq ,

Roles Conceptualization, Funding acquisition, Resources, Software, Supervision

* E-mail: sarakhancit@gmail.com (SK); umarf@cuiatd.edu.pk (UF); naseemkhan.tareen@gmail.com (MNK)

Affiliations Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Pakistan, Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China
⨯
Aneela Khushal,

Roles Conceptualization, Data curation, Investigation, Visualization

Affiliation Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Pakistan
⨯
Tanveer A. Wani,

Roles Funding acquisition, Resources, Software

Affiliation Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia
⨯
Seema Zargar,

Roles Funding acquisition, Resources, Software

Affiliation Department of Biochemistry, College of Science, King Saud University, Riyadh, Saudi Arabia
⨯
Sara Khan

Roles Conceptualization, Data curation, Formal analysis, Methodology, Resources, Supervision, Validation, Writing – original draft, Writing – review & editing

* E-mail: sarakhancit@gmail.com (SK); umarf@cuiatd.edu.pk (UF); naseemkhan.tareen@gmail.com (MNK)

Affiliations Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, Pakistan, Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania, United States of America

https://orcid.org/0000-0002-7764-6163

⨯

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan,
Umar Farooq,
Aneela Khushal,
Tanveer A. Wani,
Seema Zargar,
Sara Khan

Published: May 9, 2025
https://doi.org/10.1371/journal.pone.0321500

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!

Free energy
Is the Subject Area "Free energy" applicable to this article?

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

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

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

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

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

Thanks for your feedback.
Principal component analysis
Is the Subject Area "Principal component analysis" applicable to this article?

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

Thanks for your feedback.