Equations for the Correlation and Prediction of Partition Coefcients of Neutral Molecules and Ionic Species in the Water-Isopropanol Solvent System

We use literature data on solubilities of 46 compounds in the water-isopropanol (IPA) system to obtain the corresponding partition coefficients, P, for transfer from water to water- IPA mixtures. We have then used our previously constructed linear free energy equation to obtain equations that correlate log10 P at water-IPA intervals across the entire water-IPA system. These equations can then be used to predict partition coefficients and solubilities of further compounds in the water-IPA systems at 298 K. The coefficients in our linear free energy equation encode information on the physicochemical properties of the water- IPA mixtures. We show that the hydrogen bond basicity of the water-IPA mixtures only increases slightly from water to IPA, but that the hydrogen bond acidity of the mixtures decreases markedly from water to IPA in a smooth continuous manner. We have also used data on ions and on ionic species to set out equations for the estimation of their partition coefficients from water to water-IPA mixtures. We find that for partition from water to IPA itself, log10 P = − 1.81 for H+

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Cocaine Blocks Effects of Hunger Hormone, Ghrelin, Via Interaction with Neuronal Sigma-1 Receptors

Despite ancient knowledge on cocaine appetite-suppressant action, the molecular basis of such fact remains unknown. Addiction/eating disorders (e.g., binge eating, anorexia, bulimia) share a central control involving reward circuits. However, we here show that the sigma-1 receptor (σ R) mediates cocaine anorectic effects by interacting in neurons with growth/hormone/secretagogue (ghrelin) receptors. Cocaine increases colocalization of σ R and GHS-R1a at the cell surface. Moreover, in transfected HEK-293T and neuroblastoma SH-SY5Y cells, and in primary neuronal cultures, pretreatment with cocaine or a σ R agonist inhibited ghrelin-mediated signaling, in a similar manner as the GHS-R1a antagonist YIL-781. Results were similar in G protein-dependent (cAMP accumulation and calcium release) and in partly dependent or independent (ERK1/2 phosphorylation and label-free) assays. We provide solid evidence for direct interaction between receptors and the functional consequences, as well as a reliable structural model of the macromolecular σ R-GHS-R1a complex, which arises as a key piece in the puzzle of the events linking cocaine consumption and appetitive/consummatory behaviors