Quantitative Structure-Activity Relationship Modeling and Docking of Monoterpenes with Insecticidal Activity Against Reticulitermes chinensis Snyder and Drosophila melanogaster was written by Soares Rodrigues, Gabriela Cristina;dos Santos Maia, Mayara;Muratov, Eugene N.;Scotti, Luciana;Scotti, Marcus Tullius. And the article was included in Journal of Agricultural and Food Chemistry in 2020.Reference of 106-21-8 The following contents are mentioned in the article:
The goal of this study was to perform in silico identification of bioinsecticidal potential of 42 monoterpenes against Drosophila melanogaster and Reticulitermes chinensis Snyder. Quant. structure-activity relationship (QSAR) modeling was performed for both organisms, while docking and mol. dynamics were used only for Drosophila melanogaster. Neryl acetate has the lowest interaction energy (-87 kcal/mol) against active site of acetylcholinesterase, which is comparable to the ones of methiocarb and pirimicarb (-90 kcal/mol) and reported PDB binder 9-(3-iodobenzylamino)-1,2,3,4-tetrahydroacridine (-112.67 kcal/mol). Interaction stability was verified by mol. dynamics simulations and showed that the stability of ACHE active site complexes with three selected terpenes is comparable to the one of the pirimicarb and methiocarb. Overall, our results suggest that pulegone, citronellal, carvacrol, linalyl acetate, neryl acetate, citronellyl acetate, and geranyl acetate may be considered as a potential pesticide candidates. This study involved multiple reactions and reactants, such as 3,7-Dimethyloctan-1-ol (cas: 106-21-8Reference of 106-21-8).
3,7-Dimethyloctan-1-ol (cas: 106-21-8) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Under carefully controlled conditions, simple alcohols can undergo intermolecular dehydration to give ethers. This reaction is effective only with methanol, ethanol, and other simple primary alcohols.Reference of 106-21-8
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