This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. The purpose of this research is to develop a quantitative structural analysis relationship (QSAR) between the toxicity of pharmaceutical compounds and personal care products (PPCPs) and their chemical composition. In the first year of research using the super computer, an organizing principle with which to predict and understand the biotransformation of (PPCPs) was developed. Frontier electron density (FED), coupled with previous laboratory research and literature on the degradation of PPCPs, was used to develop a model for predicting the biotransformation pathways. The focus of this years research is to determine the change in toxicity as a function of biotransformation. The hypothesis is that the toxicity will be related to the hydrophobicity of the parent compounds and their metabolites and that the toxicity will depend on which ring is cleaved first in the metabolic pathway. We are testing this hypothesis for various PPCPs, including Estriol, 17? Ethinylestradiol, Estrone, and 17 ? Estradiol.

National Institute of Health (NIH)
National Center for Research Resources (NCRR)
Biotechnology Resource Grants (P41)
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Special Emphasis Panel (ZRG1-BCMB-Q (40))
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Carnegie-Mellon University
Biostatistics & Other Math Sci
Schools of Arts and Sciences
United States
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Lee, Wei-Chung Allen; Bonin, Vincent; Reed, Michael et al. (2016) Anatomy and function of an excitatory network in the visual cortex. Nature 532:370-4
Murty, Vishnu P; Calabro, Finnegan; Luna, Beatriz (2016) The role of experience in adolescent cognitive development: Integration of executive, memory, and mesolimbic systems. Neurosci Biobehav Rev 70:46-58
Zhang, Yimeng; Li, Xiong; Samonds, Jason M et al. (2016) Relating functional connectivity in V1 neural circuits and 3D natural scenes using Boltzmann machines. Vision Res 120:121-31
Ramakrishnan, N; Tourdot, Richard W; Radhakrishnan, Ravi (2016) Thermodynamic free energy methods to investigate shape transitions in bilayer membranes. Int J Adv Eng Sci Appl Math 8:88-100
Kuhlman, Chris J; Anil Kumar, V S; Marathe, Madhav V et al. (2015) Inhibiting diffusion of complex contagions in social networks: theoretical and experimental results. Data Min Knowl Discov 29:423-465
Sha, Huizi; Zou, Zhengyun; Xin, Kai et al. (2015) Tumor-penetrating peptide fused EGFR single-domain antibody enhances cancer drug penetration into 3D multicellular spheroids and facilitates effective gastric cancer therapy. J Control Release 200:188-200
Ramakrishnan, N; Radhakrishnan, Ravi (2015) Phenomenology based multiscale models as tools to understand cell membrane and organelle morphologies. Adv Planar Lipid Bilayers Liposomes 22:129-175
Feng, Rentian; Tong, Qin; Xie, Zhaojun et al. (2015) Targeting cannabinoid receptor-2 pathway by phenylacetylamide suppresses the proliferation of human myeloma cells through mitotic dysregulation and cytoskeleton disruption. Mol Carcinog 54:1796-806
Black, Jessica J; Clark, Duncan B; Martin, Christopher S et al. (2015) Course of alcohol symptoms and social anxiety disorder from adolescence to young adulthood. Alcohol Clin Exp Res 39:1008-15
Wachinger, Christian; Golland, Polina; Kremen, William et al. (2015) BrainPrint: a discriminative characterization of brain morphology. Neuroimage 109:232-48

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