Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach was written by Araki, Mitsugu;Kanda, Naoto;Iwata, Hiroaki;Sagae, Yukari;Masuda, Katsuyoshi;Okuno, Yasushi. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2020.Application of 2198-61-0 The following contents are mentioned in the article:
Recent work has gradually been clarifying the binding site of non-electrophilic agonists on the transient receptor potential A1 (TRPA1). This study searched for non-electrophilic TRPA1 agonists by means of in silico drug discovery techniques based on three-dimensional (3-D) protein structure. First, agonist-bound pocket structures were explored using an advanced mol. dynamics simulation starting from the cryo-electron microscopic structure of TRPA1, and several pocket structures suitable for virtual screening were extracted by structure evaluation using known non-electrophilic TRPA1 agonists. Next, 49 compounds were selected as new non-electrophilic agonist candidates from a library of natural products comprising 10,555 compounds by mol. docking toward these pocket structures. Measurement of the TRPA1 agonist activity of these compounds showed notable TRPA1 activation with three compounds (decanol, 2-ethyl-1-hexanol, phenethyl butanoate). Decanol and 2-ethyl-1-hexanol, which are categorized as fatty alcs., in particular have a novel chem. scaffold for TRPA1 activation. The results of this study are expected to be of considerable use in understanding the mol. mechanism of TRPA1 recognition by non-electrophilic agonists. This study involved multiple reactions and reactants, such as Isopentyl hexanoate (cas: 2198-61-0Application of 2198-61-0).
Isopentyl hexanoate (cas: 2198-61-0) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Application of 2198-61-0
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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics