Extrapolation of hydroxytyrosol and its analogues as potential anti-inflammatory agents was written by Kumar, Naresh;Gorai, Biswajit;Gupta, Saurabh;Shiva;Goel, Nidhi. And the article was included in Journal of Biomolecular Structure and Dynamics in 2021.Related Products of 2380-78-1 The following contents are mentioned in the article:
Discovery of potential lead mol. is a challenging, and complex process which require lots of money, patience, and manpower. Human beings are using natural products, predominantly secondary metabolites, for this purpose since ancient time and they are still working on them as a potent source for drug discovery due to their wide structural diversity. Phenolic phytochems. such as hydroxytyrosol and tyrosol are natural antioxidant and involved in many biol. disease cure. Herein, we have carried out the quantum chem. calculations for conformational anal., geometry optimization and computation of electronic as well as optical properties of hydroxytyrosol and its analogs (1a-1k) in terms of d. functional theory by using Gaussian 09 program suite. The eventual charge transfer within the mols. has been confirmed by the anal. of frontier MOs. The mol. docking studies of 1a-1k with cyclooxygenase-2 showed the noticeable binding affinity as compared to other nonsteroidal anti-inflammatory drugs viz. aspirin, naproxen and celecoxib. Computation of pharmacokinetics and pharmacol. properties confirmed the lead/drug like potential of these screened mols. Furthermore, the mol. dynamics simulation of best three docked ligands (1f, 1h and 1k)-receptor complex and their binding free energy calculations reveals that these mols. bind in the catalytic cavity of cyclooxygenase-2 and found stable during the 100 ns of simulation. This study involved multiple reactions and reactants, such as 4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1Related Products of 2380-78-1).
4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1) belongs to ethers. 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. 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.Related Products of 2380-78-1
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem