Paula, Stefan - Purdue University - Department of Chemistry

个人简介

M.Sc., 1992, University of Kaiserslautern, Germany; Ph.D., 1998, University of California at Santa Cruz; Postdoctoral Fellow, 1998-1999, Max-Planck-Institute of Biochemistry, Munich, Germany

研究领域

His research interests are in the area of computer-assisted drug design. His group uses a combination of experimental and computational methodologies to gain an understanding of how small bioactive molecules interact with their protein receptors. The ultimate goal is the design of novel molecules with improved bioactivities. Several enzyme/inhibitor systems are currently under study, including inhibitors of the sarco/endoplasmic reticulum calcium ATPase, the sodium/potassium ATPase, xanthine oxidase, aromatase, and histone deacetylase. The preferred approach entails a computational analysis of the interactions between a compound class and the receptor, followed by virtual screening of large compound libraries with predictive models and experimental testing of selected molecules in bioassays. To gain access to specific molecules, his research group collaborates with several synthetic organic chemists. Dr. Paula is a member of the American Chemical Society, the Biophysical Society, and the Council on Undergraduate Research.

近期论文

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Paula, S., Hofmann, E., Burden, J., & Stanton, D. Novel phenolic inhibitors of the sarco/endoplasmic reticulum calcium ATPase: identification and characterization by quantitative structure-activity relationship modeling and virtual screening J. of Enzyme Inhib. Med. Chem. 2015 30 1-8 Hofmann, E., Webster, J., Kidd, T., Kline, R., Jayasinghe, M., & Paula, S. Coumarins with xanthine oxidase inhibiting and radical scavenging properties: Tools to combat oxidative stress in cells International Journal of Bioscience, Biochemistry and Bioinformatics 2014 4 234-239 Amato, E., Bankemper, T., Kidney, R., Do, T., Onate, A., Thowfeik, F., Merino, E., Paula, S., Ma, L. Investigation of fluorinated and bifunctionalized 3-phenylchroman-4-one (isoflavanone) aromatase inhibitors Bioorg. Med. Chem. 2014 22 126-134 Paula, S. An introduction to passive ion transport across model lipid membranes for undergraduate students: Proton permeation measurements in liposomes Journal of Chemical Education 2014 91 145-148 Paula, S., Elam, C., Woeste, M., Abell, J., & Kempton, R. Hydroquinones with conformationally constrained substituents: Synthesis, characterization, and evaluation International Journal of Bioscience, Biochemistry and Bioinformatics 2013 3 535-539 Woeste, M., Steller, J., Hofmann, E., Kidd, T., Patel, R., Connelly, K., Jayasinghe, M., Paula, S. Structural requirements for inhibitory effects of bisphenols on the activity of the sarco/endoplasmic reticulum calcium ATPase Bioorg. Med. Chem. 2013 21 3927-3933 Bonfield, K., Amato, E., Bankemper, T., Agard, H., Steller, J., Keeler, J., Roy, D., McCallum, A., Paula, S., Ma, L. Development of a new class of aromatase inhibitors: design, synthesis and inhibitory activity of 3-phenylchroman-4-one (isoflavanone) derivatives Bioorg. Med. Chem. 2012 20 2603-2613 Elam, C., Lape, M., Deye, J., Zultowsky, J., Stanton, D. T., & Paula, S. Discovery of novel SERCA inhibitors by virtual screening of a large compound library Eur. J. Med. Chem. 2011 46 1512-1523 Lape, M., Elam, C., & Paula, S. Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase Biophys. Chem. 2010 150 88-97