Molecular dynamics simulation, synthesis and topoisomerase inhibitory actions of vanillin derivatives: a systematic computational structural integument was written by Sahoo, Chita Ranjan;Paidesetty, Sudhir Kumar;Sarathbabu, Subbarayan;Dehury, Budheswar;Senthil Kumar, Nachimuthu;Padhy, Rabindra Nath. And the article was included in Journal of Biomolecular Structure and Dynamics.Recommanded Product: 20665-85-4 This article mentions the following:
A series of 4-hydroxy-3-methoxy benzaldehyde (vanillin) derivatives () was designed for the principle of Schiff base condensation with several individual sulfanilamide analogs. The inhibitory potencies of the designed compounds were evaluated through mol. docking simulation studies against the targets, breast cancer-topo isomerase-II浼?and estrogen receptor-浼? and the top scoring poses with higher binding energy were selected to assess the mode of binding and stability of each complex through mol. dynamics simulations. Compounds that remained stable in the active sites of the both target receptors through a number of strong H-bonds and hydrophobic contacts were selected. Based on the computational results, these selected compounds, and were synthesized and were followed up for structural elucidation attempts, by FT/ATR, 1H NMR and 13C NMR. From the exptl. in vitro studies on the following remarkable activities against breast cancer cell line were done; IC50 values of and were noted, 6.7, 4.3 and 11 ng/mL, resp. These newly synthesized compounds may be used as novel inhibitors of nuclear receptors with potential therapeutic applications in control of cancer. In the experiment, the researchers used many compounds, for example, 4-Formyl-2-methoxyphenyl isobutyrate (cas: 20665-85-4Recommanded Product: 20665-85-4).
4-Formyl-2-methoxyphenyl isobutyrate (cas: 20665-85-4) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Recommanded Product: 20665-85-4
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics