| Field |
Value |
Language |
|
dc.contributor.author |
Bhattacharya, K |
|
|
dc.contributor.author |
Bhattacharjee, A |
|
|
dc.contributor.author |
Chakraborty, M |
|
|
dc.contributor.author |
Das, D |
|
|
dc.contributor.author |
Paudel, KR |
|
|
dc.date.accessioned |
2025-01-18T10:45:54Z |
|
|
dc.date.available |
2025-01-18T10:45:54Z |
|
|
dc.date.issued |
2025-01-15 |
|
|
dc.identifier.citation |
Journal of Computational Chemistry, 2025, 46, (2) |
|
|
dc.identifier.issn |
0192-8651 |
|
|
dc.identifier.issn |
1096-987X |
|
|
dc.identifier.uri |
http://hdl.handle.net/10453/183822
|
|
|
dc.description.abstract |
<jats:title>ABSTRACT</jats:title><jats:p>Phosphodiesterase 5 (PDE5) inhibitors have shown great potential in treating Alzheimer's disease by improving memory and cognitive function. In this study, we evaluated fluspirilene, a drug commonly used to treat schizophrenia, as a potential PDE5 inhibitor using computational methods. Molecular docking revealed that fluspirilene binds strongly to PDE5, supported by hydrophobic and aromatic interactions. Molecular dynamics simulations confirmed that the fluspirilene–PDE5 complex is stable and maintains its structural integrity over time. Binding energy calculations further highlighted favorable interactions, indicating that the drug forms a strong and stable bond with PDE5. Additional analyses, including studies of protein dynamics and energy landscape mapping, revealed how the drug interacts dynamically with PDE5, adapting to different conformations and maintaining stability. These findings suggest that fluspirilene may modulate PDE5 activity, potentially offering therapeutic benefits for Alzheimer's disease. This study provides strong evidence for repurposing fluspirilene as a treatment for Alzheimer's and lays the foundation for further experimental and clinical investigations.</jats:p> |
|
|
dc.language |
en |
|
|
dc.publisher |
Wiley |
|
|
dc.relation.ispartof |
Journal of Computational Chemistry |
|
|
dc.relation.isbasedon |
10.1002/jcc.70029 |
|
|
dc.rights |
info:eu-repo/semantics/closedAccess |
|
|
dc.subject |
0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry, 1007 Nanotechnology |
|
|
dc.subject.classification |
Chemical Physics |
|
|
dc.subject.classification |
3406 Physical chemistry |
|
|
dc.subject.classification |
3407 Theoretical and computational chemistry |
|
|
dc.title |
From Antipsychotic to Neuroprotective: Computational Repurposing of Fluspirilene as a Potential <scp>PDE5</scp> Inhibitor for Alzheimer's Disease |
|
|
dc.type |
Journal Article |
|
|
utslib.citation.volume |
46 |
|
|
utslib.for |
0306 Physical Chemistry (incl. Structural) |
|
|
utslib.for |
0307 Theoretical and Computational Chemistry |
|
|
utslib.for |
1007 Nanotechnology |
|
|
pubs.organisational-group |
University of Technology Sydney |
|
|
pubs.organisational-group |
University of Technology Sydney/Faculty of Science |
|
|
pubs.organisational-group |
University of Technology Sydney/UTS Groups |
|
|
pubs.organisational-group |
University of Technology Sydney/UTS Groups/Centre for Inflammation (CFI) |
|
|
utslib.copyright.status |
closed_access |
* |
|
dc.date.updated |
2025-01-18T10:45:51Z |
|
|
pubs.issue |
2 |
|
|
pubs.publication-status |
Published |
|
|
pubs.volume |
46 |
|
|
utslib.citation.issue |
2 |
|
