Synthesis, in vitro and in silico studies on novel 3-aryloxymethyl-5-[(2-oxo-2-arylethyl)sulfanyl]-1,2,4-triazoles and their oxime derivatives as potent inhibitors of mPGES-1 was written by Erensoy, Gizem;Ding, Kai;Zhan, Chang-Guo;Ciftci, Gamze;Yelekci, Kemal;Duracik, Merve;Bingol Ozakpinar, Ozlem;Aydemir, Esra;Yilmaz, Zubeyde Nur;Sahin, Fikrettin;Kulabas, Necla;Tatar, Esra;Kucukguzel, Ilkay. And the article was included in Journal of Molecular Structure in 2023.Name: 5-Isopropyl-2-methylphenol This article mentions the following:
Human microsomal prostaglandin E synthase (mPGES)-1 is a glutathione-dependent membrane-bound enzyme which is involved in the terminal stage of prostaglandin E2 (PGE2) synthesis. It has been well reported as a key target for the discovery of new anti-inflammatory and anti-cancer drugs. Specific inhibitors of mPGES-1 are anticipated to selectively restrain the generation of PGE2 induced by the inflammatory stimuli, without obstructing of the regular biosynthesis of other homeostatic prostanoids. Therefore, the design of mPGES-1 inhibitors can represent a better choice to take control of PGE2 associated diseases, compared with conventional non-steroidal anti-inflammatory drugs and cyclooxygenase (COX) inhibitors, which are known for their serious side effects. Although there is an intensive effort for the identification of mPGES-1 inhibitors, none of the unveiled mols. so far have reached the clin. market. Therefore, the development of novel mPGES-1 inhibitors with proper drug-like properties is still an unmet medical need. As a continuation of the research for the identification of new chemotypes which might inhibit this enzyme, the design and synthesis of 3-aryloxymethyl-5-[(2-oxo-2-arylethyl)sulfanyl]-1,2,4-triazoles I (R1 = CH3, C2H5; R2 = H, Br, Cl, OCH3, F; R3 = H, Cl) and their oxime derivatives IIas inhibitors of human mPGES-1 were reported. Twenty-four target compounds I and II were screened for their mPGES-1/COX-2 inhibitory activities as well as their cytotoxicity. Of these compounds, II (R1 = Me, R2 = Cl, R3 = H; R1 = Me, R2 = Br, R3 = H) showed potent mPGES-1 inhibition by IC50 values of 0.224卤0.070 渭M and 1.08卤0.35 渭M, resp. These two compounds have also been observed to inhibit angiogenesis in matrigel tube formation assay with no toxicity toward HUVEC cells. In silico studies were also held to understand inhibition mechanisms of the most active compounds using mol. docking, mol. dynamics calculations and ADMET predictions. In the experiment, the researchers used many compounds, for example, 5-Isopropyl-2-methylphenol (cas: 499-75-2Name: 5-Isopropyl-2-methylphenol).
5-Isopropyl-2-methylphenol (cas: 499-75-2) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Alcohols may be oxidized to give ketones, aldehydes, and carboxylic acids. These functional groups are useful for further reactions. Oxidation of organic compounds generally increases the number of bonds from carbon to oxygen (or another electronegative element, such as a halogen), and it may decrease the number of bonds to hydrogen.Name: 5-Isopropyl-2-methylphenol
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