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Calculation of substituent effects on pK(a) values for pyrone and dihydropyrone inhibitors of HIV-1 protease

  1. Author:
    Topol, I. A.
    Burt, S. K.
    Rashin, A. A.
    Erickson, J. W.

  2. Author Address

    Topol IA NCI, Frederick Canc Res & Dev Ctr, Adv Biomed Comp Ctr, Struct Biochem Program,SAIC Frederick POB B Frederick, MD 21702 USA NCI, Frederick Canc Res & Dev Ctr, Adv Biomed Comp Ctr, Struct Biochem Program,SAIC Frederick Frederick, MD 21702 USA BioChemComp Inc Teaneck, NJ 07666 USA
    1. Year: 2000
  2. Journal: Journal of Physical Chemistry
    1. 104
    2. 4
    3. Pages: 866-872
  4. Type of Article: Article
  1. Abstract:

    We have investigated the influence of different substitutions and solvent effects on the pK(a) values of the hydroxy group for a set of pyrone and dihydropyrone HIV-1 protease inhibitors. Absolute and relative pK(a) values were calculated for model compounds using a combination of density functional theory (DFT) and continuum solvation methods and were compared to experimental data for related compounds. The theoretical results shed light on the unusual pH dependence of the inhibition constants for these compounds and may lead to the design of new, improved pyrone and dihydropyrone inhibitors of HIV-1 protease. [References: 55]

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