Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir; Sondos A. J. Almahmoud

doi:10.1371/journal.pone.0336267

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Open Access

Peer-reviewed

Research Article

Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir ,

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

* E-mail: aoalamalhuda@imamu.edu.sa

Affiliation Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Kingdom of Saudi Arabia
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Sondos A. J. Almahmoud

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

Affiliation Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Kingdom of Saudi Arabia

https://orcid.org/0000-0003-4941-7192

⨯

Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir,
Sondos A. J. Almahmoud

Published: November 13, 2025
https://doi.org/10.1371/journal.pone.0336267

About the Authors

Amin O. Elzupir

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

* E-mail: aoalamalhuda@imamu.edu.sa

Affiliation Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Kingdom of Saudi Arabia

Sondos A. J. Almahmoud

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

Affiliation Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Kingdom of Saudi Arabia

https://orcid.org/0000-0003-4941-7192

Competing Interests

The authors have declared that no competing interests exist.

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Free energy
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Hydrogen bonding
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Erectile dysfunction
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Caffeine
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Molecular dynamics
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Phosphodiesterases
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Binding analysis
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Molecular docking
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