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  1. Artikel ; Online: Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations.

    Pandya, Vamangi / Rao, Priyashi / Prajapati, Jignesh / Rawal, Rakesh M / Goswami, Dweipayan

    Scientific reports

    2024  Band 14, Heft 1, Seite(n) 49

    Abstract: Glycogen synthase kinase-3β (GSK3β) is a pivotal protein kinase implicated in a spectrum of debilitating diseases, encompassing cancer, diabetes, and neurodegenerative disorders. While the therapeutic potential of GSK3β inhibition is widely recognized, ... ...

    Abstract Glycogen synthase kinase-3β (GSK3β) is a pivotal protein kinase implicated in a spectrum of debilitating diseases, encompassing cancer, diabetes, and neurodegenerative disorders. While the therapeutic potential of GSK3β inhibition is widely recognized, there remains an unmet need for a rigorous, systematic analysis probing the theoretical inhibition dynamics of a comprehensive library of indirubin derivatives against GSK3β using advanced computational methodologies. Addressing this gap, this study embarked on an ambitious endeavor, leveraging indirubin-a renowned scaffold-as a template to curate a vast library of 1000 indirubin derivatives from PubChem. These were enriched with varied substitutions and modifications, identified via a structure similarity search with a Tanimoto similarity threshold of 85%. Harnessing a robust virtual screening workflow, we meticulously identified the top 10 contenders based on XP docking scores. Delving deeper, we gauged the binding free energy differentials (ΔGBind) of these hits, spotlighting the top three compounds that showcased unparalleled binding prowess. A comparative pharmacophore feature mapping with the reference inhibitor OH8, co-crystallized with GSK3β (PDB ID: 6Y9R), was undertaken. The binding dynamics of these elite compounds were further corroborated with 100 ns molecular dynamics simulations, underlining their stable and potent interactions with GSK3β. Remarkably, our findings unveil that these indirubin derivatives not only match but, in certain scenarios, surpass the binding affinity and specificity of OH8. By bridging this research chasm, our study amplifies the therapeutic promise of indirubin derivatives, positioning them as frontrunners in the quest for groundbreaking GSK3β inhibitors, potentially revolutionizing treatments for a myriad of ailments.
    Mesh-Begriff(e) Molecular Dynamics Simulation ; Glycogen Synthase Kinase 3 beta ; Workflow ; Indoles/pharmacology ; Molecular Docking Simulation
    Chemische Substanzen Glycogen Synthase Kinase 3 beta (EC 2.7.11.1) ; indirubin (V86L8P74GI) ; Indoles
    Sprache Englisch
    Erscheinungsdatum 2024-01-02
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-023-50992-7
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  2. Artikel ; Online: Encapsulation and stabilization of polyoxometalates in self-assembled supramolecular hydrogels.

    Pandya, Vamangi M / Kortz, Ulrich / Joshi, Sachin A

    Dalton transactions (Cambridge, England : 2003)

    2015  Band 44, Heft 1, Seite(n) 58–61

    Abstract: We have encapsulated the polyoxoanions [P2W18O62](6-) and [P2W15V3O62](9-) in a self-assembled carboxy-methyl-chitosan (CMC) hydrogel, exhibiting a regular superstructure in water at physiological pH. We performed stability studies as a function of ... ...

    Abstract We have encapsulated the polyoxoanions [P2W18O62](6-) and [P2W15V3O62](9-) in a self-assembled carboxy-methyl-chitosan (CMC) hydrogel, exhibiting a regular superstructure in water at physiological pH. We performed stability studies as a function of temperature and polyoxometalate (POM) loading, and observed exceptional Tgel properties. This work is a step forward towards developing biologically active polyoxometalate-based materials.
    Sprache Englisch
    Erscheinungsdatum 2015-01-07
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/c4dt01372g
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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