Rational Design of PROTACs Targeting SARS-CoV-2 RdRp: Repurposed Drugs and a Novel Integrated Molecular Dynamics Approach for Enhanced Degradation.

The data include design of PROTACs using three repurposed drugs and two E3-ligases. The simulations include Protein-Protein complex interaction, design of linker and attachment of linkers between two binders, and docking analysis of targeted drugs and E3-ligands to their targeted proteins. Three independent replicate simulations of all selected hit PROTACs, lead PROTACs, SMD and US simulations to check the binding and un-binding of lead PROTACs.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-02-06
DOI
https://doi.org/10.5281/zenodo.14822648
Primary Topic
Protein Degradation and Inhibitors
Type
article
Field-Weighted Citation Impact
0.00
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article

Rational Design of PROTACs Targeting SARS-CoV-2 RdRp: Repurposed Drugs and a Novel Integrated Molecular Dynamics Approach for Enhanced Degradation.

Zenodo (CERN European Organization for Nuclear Research)
Protein Degradation and Inhibitors
article

Rational Design of PROTACs Targeting SARS-CoV-2 RdRp: Repurposed Drugs and a Novel Integrated Molecular Dynamics Approach for Enhanced Degradation.

article en

Abstract

The data include design of PROTACs using three repurposed drugs and two E3-ligases. The simulations include Protein-Protein complex interaction, design of linker and attachment of linkers between two binders, and docking analysis of targeted drugs and E3-ligands to their targeted proteins. Three independent replicate simulations of all selected hit PROTACs, lead PROTACs, SMD and US simulations to check the binding and un-binding of lead PROTACs.

Zenodo (CERN European Organization for Nuclear Research)
Beijing Institute of Technology (CN)
Openalex Percentile: Top 53%
Protein Degradation and Inhibitors
DOIOpen Access PDFOpenAlex
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Rational Design of PROTACs Targeting SARS-CoV-2 RdRp: Repurposed Drugs and a Novel Integrated Molecular Dynamics Approach for Enhanced Degradation. · Zenodo (CERN European Organization for Nuclear Research) (2025) | TGRS Research Map | TGRS