Molecular Modeling for Screening Environmental Chemicals for Estrogenicity: Use of the Toxicant-Target Approach was written by Rabinowitz, James R.;Little, Stephen B.;Laws, Susan C.;Goldsmith, Michael-Rock. And the article was included in Chemical Research in Toxicology in 2009.Electric Literature of C10H14O5 This article mentions the following:
There is a paucity of relevant exptl. information available for the evaluation of the potential health and environmental effects of many man made chems. Knowledge of the potential pathways for activity provides a rational basis for the extrapolations inherent in the preliminary evaluation of risk and the establishment of priorities for obtaining missing data for environmental chems. The differential step in many mechanisms of toxicity may be generalized as the interaction between a small mol. (a potential toxicant) and one or a more macromol. targets. An approach based on computation of the interaction between a potential mol. toxicant and a library of macromol. targets of toxicity has been proposed for preliminary chem. screening. In the current study, the interaction between a series of environmentally relevant chems. and models of the rat estrogen receptors (ER) was computed and the results compared to an exptl. data set of their relative binding affinities. The exptl. data set consists of 281 chems., selected from the U.S. EPA’s Toxic Substances Control Act (TSCA) inventory, that were initially screened using the rat uterine cytosolic ER-competitive binding assay. Secondary anal., using Lineweaver-Burk plots and slope replots, was applied to confirm that only 15 of these test chems. were true competitive inhibitors of ER binding with exptl. inhibition constants (Ki) less than 100 μM. Two different rapid computational docking methods have been applied. Each provides a score that is a surrogate for the strength of the interaction between each ligand-receptor pair. Using the score that indicates the strongest interaction for each pair, without consideration of the geometry of binding between the toxicant and the target, all of the active mols. were discovered in the first 16% of the chems. When a filter is applied on the basis of the geometry of a simplified pharmacophore for binding to the ER, the results are improved, and all of the active mols. were discovered in the first 8% of the chems. To obtain no false negatives in the model that includes the pharmacophore filter, only 8 mols. are false positives. These results indicate that mol. docking algorithms that were designed to find the chems. that act most strongly at a receptor (and therefore are potential pharmaceuticals) can efficiently sep. weakly active chems. from a library of primarily inactive chems. The advantage of using a pharmacophore filter suggests that the development of filters of this type for other receptors will prove valuable. In the experiment, the researchers used many compounds, for example, Diethyleneglycoldiacrylate (cas: 4074-88-8Electric Literature of C10H14O5).
Diethyleneglycoldiacrylate (cas: 4074-88-8) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Electric Literature of C10H14O5
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts