Archive for September, 2008

  • From Biological Spectra (multiple protein binding data) to pharmacological profiling!

    From Biological Spectra (multiple protein binding data) to pharmacological profiling!

    Posted on September 25, 2008 | View Comments
    An ideal drug cures a decease and does not kill a patient (or even lab animals in the course of preclinical testing). Usual drug discovery paradigm is based on studying a compound’s properties against a specific, normally decease-related (protein) target. The ability of a compound...

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  • From binding data to pharmacokinetics: a novel approach to active drug absorbtion prediction

    From binding data to pharmacokinetics: a novel approach to active drug absorbtion prediction

    Posted on September 25, 2008 | View Comments
    Oral administered drugs are mainly absorbed in the small intestine. Here, depending on drug composition and size, absorption can happen through a variety of processes . Through the epithelial cells and the lamina pro- pria the drug passes from the lumen into the blood stream...

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  • The nature of percolation phase transition in films of hydration water around immersed bodies.

    The nature of percolation phase transition in films of hydration water around immersed bodies.

    Posted on September 25, 2008 | View Comments
    In a set of molecular dynamics calculations (MD) the percolation phase transition in water layer absorbed on a body surface was revealed at definite temperature. Below this temperature the infinite network of unbroken hydrogen bonds exists. Above it this network decays on islands. This conclusion...

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  • Spontaneous polarization of a polar liquid next to nano-scale impurities

    Spontaneous polarization of a polar liquid next to nano-scale impurities

    Posted on September 25, 2008 | View Comments
    Numerous properties of water are determined by the hydrogen bonds between its molecules. Water does not form hydrogen bonds with hydrophobic materials, henceforth, dipole moments of its molecules are arranged mainly parallel to the interfaces with such substances. According to molecular dynamics calculations (MD) at...

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  • What’s an ultimate value of reversible drug binding constant?

    What’s an ultimate value of reversible drug binding constant?

    Posted on September 25, 2008 | View Comments
    Traditional opinion is that a good drug must have a high value of the absolute meaning of the binding energy with target protein in order to prevent the thermal dissociation of the drug-protein complex. In this case an essential deformation of protein arises, which has...

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