SDS of cas: 498-95-3. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Piperidine-3-carboxylic acid, is researched, Molecular C6H11NO2, CAS is 498-95-3, about Synthesis, characterization, in-silico and in-vitro evaluations of symmetrical 1,3-diketones. Author is Porchezhiyan, V.; Kalaivani, D.; Shobana, J.; Noorjahan, S. E..
The new sym. 1,3-diketones bearing L-proline, 2-methyl-5-iodobenzoic acid, piperidine-3-carboxylic acid and naphthalene-1-acetic acid moieties I, II [R = 5-iodo-2-methyl-Ph, 1-naphthylmethyl], III were synthesized by coupling reaction of appropriate ketone with N-acyl triazole in the presence of MgBr2·Et2O and DIPEA. The chem. structure of the compounds were confirmed from the spectral data such as 1H, 13C-NMR, FT-IR and HRMS. Mol. docking studies were carried out for all the compounds with tumor associated protein tyrosine kinase-6 (PTK6) and inflammatory protein cyclooxygenase-2 (COX2). The in-vitro evaluation was carried out using breast cancer cell lines (MTT assay) and HRBC stabilization assays. During in-silico studies, the ki values obtained against PTK6 and COX2 for I, II [R = 5-iodo-2-methyl-Ph, 1-naphthylmethyl], III compounds were in the range (-7.5 to -10.6) and (-7.6 to -9.8) kcal/mol, resp. The compound II [R = 1-naphthylmethyl] was selected for MTT assay, since it exhibited the highest binding affinity (-10.6 kcal/mol) against PTK6 and gave IC50 – 2.4μg/mL against breast cancer cell lines. The HRBC stabilization of all the compounds I, II [R = 5-iodo-2-methyl-Ph, 1-naphthylmethyl], III were in the range (59.28-93.4) %, with highest stabilization value by compound II [R = 1-naphthylmethyl], which also displayed higher binding affinity with -7.6 kcal/mol towards COX2. Thus, the synthesized sym. 1,3-diketones I, II [R = 5-iodo-2-methyl-Ph, 1-naphthylmethyl], III with suitable functionality can be both anticancer and anti-inflammatory agents.
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