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Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark dataset.
J Comput Aided Mol Des
March 2004
University of Kuopio, Department of Chemistry, P.O. Box 1627, FIN-70211 Kuopio, Finland.
The role of intramolecular motions in ligand-macromolecule interactions has been explored by developing and validating ALPHA, a novel QSAR (quantitative structure-activity relationship) descriptor. It is based on the spectral exponents (alpha), which measure the degree of 1/f alpha noise of coordinate fluctuations in molecular dynamics (MD) simulations. ALPHA is the first truly 'dynamic' QSAR descriptor, i.
View Article and Find Full Text PDFThe present study further characterizes the aldosterone-binding globulin (ABG) in human plasma. Isolations were performed by ultrafiltration, Blue Sepharose CL-6B, or ion-exchange chromatography and gel filtration. New ABG species were identified: interconvertible with ABG in plasma is a thermolabile (MW less than 70,000) and a thermostable ABG macromolecule (MW 27,500).
View Article and Find Full Text PDFThe results of determination of plasma transcortin levels by gel filtration are subject to assay conditions such as duration of incubation and the amount of cortisol added. We investigated the cause for the dependency of results on assay conditions by incubating samples over prolonged periods of time. Transcortin concentration and the rate of dissociation of the cortisol-transcortin complex remained constant over many weeks of storage at 4 degree C, while irreversible binding to unidentified macromolecules increased continuously.
View Article and Find Full Text PDF[Concentration of progesterone receptor in human endometrium with normal menstrual cycle, endometriosis or endometrial carcinoma (author's transl)].
Nihon Sanka Fujinka Gakkai Zasshi
May 1980
By means of dextran-coated charcoal assay, the capacity of various endometrial cytosol preparation for specific binding of 3H-progesterone was determined. After sucrose gradient ultracentrifugation progesterone-binding components with sedimentation coefficients of 8S and 5S were found. Especially, 8S binding component tended to be saturated and highly specific for progesterone.
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