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- W2904606563 endingPage "2298" @default.
- W2904606563 startingPage "2287" @default.
- W2904606563 abstract "The human multidrug transporter P-glycoprotein (P-gp) transports over 200 chemically diverse substrates, influencing their bioavailability and tissue distribution. Pharmacological studies have identified both competitive and noncompetitive P-gp substrates, but neither the precise location of the substrate binding sites, nor the basis of competitive and noncompetitive interactions has been fully characterized. Here, potential of mean force (PMF) calculations are used to identify the transport-competent minimum free energy binding locations of five compounds, Hoechst 33342, Rhodamine 123, paclitaxel, tariquidar, and verapamil to P-gp. Unrestrained molecular dynamics simulations were also performed to confirm the substrates were stable in the energy wells determined using the PMF calculations. All compounds had energy minima within the P-gp transmembrane (TM) pore. For Hoechst 33342 and Rhodamine 123, a second minimum outside the TM pore was also identified. Based on this and previous studies of nicardipine and morphine [ Subramanian et al. J. Chem. Inf. Model. 2015 , 55 , 1202 ], a general scheme that accounts for the observed noncompetitive and competitive substrate interactions with P-gp is proposed." @default.
- W2904606563 created "2018-12-22" @default.
- W2904606563 creator A5050627661 @default.
- W2904606563 creator A5060550957 @default.
- W2904606563 creator A5075731186 @default.
- W2904606563 creator A5086137266 @default.
- W2904606563 date "2018-12-12" @default.
- W2904606563 modified "2023-10-15" @default.
- W2904606563 title "Probing the Pharmacological Binding Sites of P-Glycoprotein Using Umbrella Sampling Simulations" @default.
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- W2904606563 doi "https://doi.org/10.1021/acs.jcim.8b00624" @default.
- W2904606563 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30540465" @default.
- W2904606563 hasPublicationYear "2018" @default.
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