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Docking Analysis : The Structure Of Sptan 08Program

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The structures of LPSF-33, LPSF-34 and LPSF-35, including both E and Z isomers, were drew using the SPARTAN 08' program [20] and the optimization of each structure was carried out using the RM1 [21] method, available as part of the SPARTAN 08’ program, using internal default settings for convergence criteria. Docking analysis was carried out on Peroxisome Proliferator Activated Receptor (PPAR) Gamma (PDB code: 2PRG). The chosen PPAR structure has been used in another work involving an antidiabetic drug [22]. The binding site was defined as all atoms within a radius of 6.0 Å from it co-crystallized ligand. The GOLD 5.2 program [23] was applied for docking calculations, using the ChemPLP score function. In order to take into account, the…show more content…
H1 NMR (400 MHz, CDCL3): δ 3.82 (s, 6H, CH3), 4.97 (s, 2H, N-CH2), 6.53 (s, 1H, Ar-H, 4 pos.), 6.62 (s, 2H, Ar-H, 2,6 pos.), 7.59 (d, 2H, J= 8Hz, (4-NO2)Ar-H, 2,6 pos.), 7,84 (s, 1H, =CH), 8,19 (d, 2H, J= 8Hz, (4-NO2)Ar-H, 3,5 pos.). 13C NMR (300 MHz, DMSO-d6): δ 44.08 (CH2), 55.49(CH3), 102.69 (CH), 107.89 (CH), 121.85(CH), 123.79 (CH), 128.70 (CH), 133.60 (C4), 134.76 (C4), 142.93 (C4), 147.02 (C4), 160.89 (C4), 165.38 (C=O), 167.31 (C=O). MS m/z (%): 44.05 (48), 121.15 (23), 194.10 (100), 400.20 (35), calculated 400. 3-(4-Nitro-benzyl)-5-(4-piperidin-1-yl-benzylidene)-thiazolidine-2,4-dione (LPSF-34) Yellow solid. C22H21N3O4S. m.p.: 186-187º C. Yield: 60%. IR (KBr, cm-1): 1678, 1589, 1515, 1380, 1081, 556. H1 NMR (300 MHz, DMSO-d6): δ 1.58 (s, 6H, Piper-H, 3,4,5 pos.), 3.51 (m, 2H, Piper-H, 2,6 pos.), 4.95 (s, 2H, N-CH2), 7.03 (d, 2H, J=9Hz, Ar-H, 2,6 pos.), 7.46 (d, 2H, J=9Hz, Ar-H, 3,5 pos.), 7.56 (d, 2H, J= 9Hz, (4-NO2)Ar-H, 2,6 pos.), 7.84 (s, 1H, =CH), 8.21 (d, 2H, J= 9Hz, (4-NO2) Ar-H, 3,5 pos.). 13C NMR (300 MHz, DMSO-d6): δ 23.97 (CH2), 24.89 (CH2), 43.86 (CH2), 47.65 (CH2), 113.63 (C4), 114.11 (C4), 120.77 (C4), 123.82 (CH), 128,64 (CH), 132.82 (CH), 134.44 (CH), 143.27 (C4), 152.12 (C4), 167.57 (C=O). MS m/z (%): 161.00 (22), 216.00 (38), 217.05 (100), 423.10 (44), calculated 423. 3-(4-Nitro-benzyl)-5-(4-pyridin-2-yl-benzylidene)-thiazolidine-2,4-dione (LPSF-35) Yellow solid. C22H15N3O4S. m.p.: 247.6-249.4ºC.
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