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• W3160280993 abstract "Abstract Recently, Vorasidenib (AG‐881) has been reported as a therapeutic alternative that exerts potent dual inhibitory activity against m IDH1/2 towards the treatment of low‐grade glioma. However, structural and dynamic events associated with its dual inhibition mechanism remain unclear. As such, we employ integrative computer‐assisted atomistic techniques to provide thorough structural and dynamic insights. Our analysis proved that the dual‐targeting ability of AG‐881 is mediated by Val255/Val294 within the binding pockets of both m IDH1 and m IDH2 which are shown to elicit a strong intermolecular interaction, thus favoring binding affinity. The structural orientations of AG‐881 within the respective hydrophobic pockets allowed favorable interactions with binding site residues which accounted for its high binding free energy of −28.69 kcal/mol and −19.89 kcal/mol towards m IDH1 and m IDH2, respectively. Interestingly, upon binding, AG‐881 was found to trigger systemic alterations of m IDH1 and m IDH2 characterized by restricted residue flexibility and a reduction in exposure of residues to the solvent surface area. As a result of these structural alterations, crucial interactions of the mutant enzymes were inhibited, a phenomenon that results in a suppression of the production of oncogenic stimulator 2‐HG. Findings therefore provide thorough structural and dynamic insights associated with the dual inhibitory activity of AG‐881 towards glioma therapy." @default.
• W3160280993 created "2021-05-24" @default.
• W3160280993 creator A5027560844 @default.
• W3160280993 creator A5070955314 @default.
• W3160280993 date "2021-06-04" @default.
• W3160280993 modified "2023-10-03" @default.
• W3160280993 title "Dual‐Knockout of Mutant Isocitrate Dehydrogenase 1 and 2 Subtypes Towards Glioma Therapy: Structural Mechanistic Insights on the Role of Vorasidenib" @default.
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• W3160280993 doi "https://doi.org/10.1002/cbdv.202100110" @default.
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• W3160280993 hasPublicationYear "2021" @default.
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