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- W4295279488 abstract "Abstract A medicinal chemistry approach combining in silico and in vitro methodologies was performed aiming at identifying and characterizing putative allosteric drug-binding sites (aDBS) at the interface of the transmembrane- and nucleotide-binding domains (TMD-NBD) of P-glycoprotein. Two aDBSs were identified, one in each NBD, by means of in silico fragment-based molecular dynamics, and characterized in terms of size, polarity, and lining residues. From a small library of thioxanthone and flavanone derivatives, experimentally described to bind at the TMD-NBD interfaces, several compounds were identified to be able to decrease the verapamil-stimulated ATPase activity. An IC50 of 81 ± 6.6 μM is reported for a flavanone derivative in the ATPase assays, providing evidence for an allosteric efflux modulation in P-glycoprotein. Molecular docking and Molecular Dynamics gave additional insights on the binding mode on how flavanone derivatives may act as allosteric inhibitors." @default.
- W4295279488 created "2022-09-12" @default.
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- W4295279488 date "2022-09-12" @default.
- W4295279488 modified "2023-09-26" @default.
- W4295279488 title "Probing the allosteric modulation of P-glycoprotein: A medicinal chemistry approach towards the identification of non-competitive P-gp inhibitors." @default.
- W4295279488 doi "https://doi.org/10.21203/rs.3.rs-2038969/v1" @default.
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