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ZENODO
Article . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
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Aspirin Redesigned: A CADD-Guided Exploration of Optimized Aspirin Analogs for Targeted Cancer Therapy

Authors: Ranjeet V. Pingale* , Raj R. Jagtap , Rohan B. Chavan , Pratik B. Lakade;

Aspirin Redesigned: A CADD-Guided Exploration of Optimized Aspirin Analogs for Targeted Cancer Therapy

Abstract

This study unveils the remarkable potential of repurposing aspirin, a widely available and well-tolerated drug, for targeting the beta-catenin pathway in cancer therapy. Leveraging computer-aided drug design (CADD) techniques, we embarked on an in silico exploration that identified a library of potent aspirin analogs exhibiting significantly enhanced binding affinity and selectivity towards beta-catenin. Molecular dynamics simulations predicted robust and long-lasting analog-beta-catenin complexes, implying sustained inhibition of beta-catenin activity. Comprehensive in silico screening revealed minimal off-target interactions, mitigating potential side effects. In silico ADMET profiling identified candidates with favorable pharmacokinetic properties for advancement to preclinical and clinical trials. Through rigorous prioritization, we generated a ranked list of promising analogs, including diaspirin, fumaryl diaspirin, PN511, PN512, PN524, and PN525. This research establishes a framework for accelerated drug repurposing, contributing to precision medicine and affordable cancer treatment strategies

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    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Related to Research communities
Cancer Research