Identification by Inverse Virtual Screening of magnolol-based scaffold as new tankyrase-2 inhibitors was written by Di Micco, Simone;Pulvirenti, Luana;Bruno, Ines;Terracciano, Stefania;Russo, Alessandra;Vaccaro, Maria C.;Ruggiero, Dafne;Muccilli, Vera;Cardullo, Nunzio;Tringali, Corrado;Riccio, Raffaele;Bifulco, Giuseppe. And the article was included in Bioorganic & Medicinal Chemistry in 2018.Computed Properties of C9H12O3 The following contents are mentioned in the article:
The natural product magnolol (1) and a selection of its bioinspired derivatives 2-5, were investigated by Inverse Virtual Screening in order to identify putative biol. targets from a panel of 308 proteins involved in cancer processes. By this in silico anal. we selected tankyrase-2 (TNKS2), casein kinase 2 (CK2) and bromodomain 9 (Brd9) as potential targets for exptl. evaluations. The Surface Plasmon Resonance assay revealed that 3-5 present a good affinity for tankyrase-2, and, in particular, 3 showed an antiproliferative activity on A549 cells higher than the well-known tankyrase-2 inhibitor XAV939 used as reference compound This study involved multiple reactions and reactants, such as 4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1Computed Properties of C9H12O3).
4-Hydroxy-3-methoxyphenethanol (cas: 2380-78-1) belongs to ethers. 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, including apples, durians, pears, bananas, pineapples, and strawberries. 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.Computed Properties of C9H12O3
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem