Estrogenic activity of lignin-derivable alternatives to bisphenol A assessed via molecular docking simulations was written by Amitrano, Alice;Mahajan, Jignesh S.;Korley, LaShanda T. J.;Epps, Thomas H. III. And the article was included in RSC Advances in 2021.Category: ethers-buliding-blocks The following contents are mentioned in the article:
Lignin-derivable bisphenols are potential alternatives to bisphenol A (BPA), a suspected endocrine disruptor; however, a greater understanding of structure-activity relationships (SARs) associated with such lignin-derivable building blocks is necessary to move replacement efforts forward. This study focuses on the prediction of bisphenol estrogenic activity (EA) to inform the design of potentially safer BPA alternatives. To achieve this goal, the binding affinities to estrogen receptor alpha (ERα) of lignin-derivable bisphenols were calculated via mol. docking simulations and correlated to median effective concentration (EC50) values using an empirical correlation curve created from known EC50 values and binding affinities of com. (bis)phenols. Based on the correlation curve, lignin-derivable bisphenols with binding affinities weaker than ∼-6.0 kcal mol-1 were expected to exhibit no EA, and further anal. suggested that having two methoxy groups on an aromatic ring of the bio-derivable bisphenol was largely responsible for the reduction in binding to ERα. Such dimethoxy aromatics are readily sourced from the depolymerization of hardwood biomass. Addnl., bulkier substituents on the bridging carbon of lignin-bisphenols, like di-Et or dimethoxy, were shown to weaken binding to ERα. And, as the bio-derivable aromatics maintain major structural similarities to BPA, the resultant polymeric materials should possess comparable/equiv thermal (e.g., glass transition temperatures, thermal decomposition temperatures) and mech. (e.g., tensile strength, modulus) properties to those of polymers derived from BPA. Hence, the SARs established in this work can facilitate the development of sustainable polymers that maintain the performance of existing BPA-based materials while simultaneously reducing estrogenic potential. This study involved multiple reactions and reactants, such as 4-Benzyloxyphenol (cas: 103-16-2Category: ethers-buliding-blocks).
4-Benzyloxyphenol (cas: 103-16-2) belongs to ethers. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Category: ethers-buliding-blocks
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem