Paula, Stefan published the artcileNovel phenolic inhibitors of the sarco/endoplasmic reticulum calcium ATPase: identification and characterization by quantitative structure-activity relationship modeling and virtual screening, Synthetic Route of 903-19-5, the publication is Journal of Enzyme Inhibition and Medicinal Chemistry (2015), 30(1), 1-8, database is CAplus and MEDLINE.
Inhibitors of the sarco/endoplasmic reticulum calcium ATPase (SERCA) are valuable research tools and hold promise as a new generation of anti-prostate cancer agents. Based on previously determined potencies of phenolic SERCA inhibitors, we created quant. structure-activity relationship (QSAR) models using three independent development strategies. The obtained QSAR models facilitated virtual screens of several com. compound collections for novel inhibitors. Sixteen compounds were subsequently evaluated in SERCA activity inhibition assays and 11 showed detectable potencies in the micro- to millimolar range. The exptl. results were then incorporated into a comprehensive master QSAR model, whose phys. interpretation by partial least squares anal. revealed that properly positioned substituents at the central Ph ring capable of forming hydrogen bonds and of undergoing hydrophobic interactions were prerequisites for effective SERCA inhibition. The established SAR was in good agreement with findings from previous structural studies, even though it was obtained independently using standard QSAR methodologies.
Journal of Enzyme Inhibition and Medicinal Chemistry published new progress about 903-19-5. 903-19-5 belongs to alcohols-buliding-blocks, auxiliary class Benzene,Phenol, name is 2,5-Bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol, and the molecular formula is C22H38O2, Synthetic Route of 903-19-5.
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