62134-49-0Relevant articles and documents
Synthesis, structural and magnetic characterisation of iron(ii/iii), cobalt(ii) and copper(ii) cluster complexes of the polytopic ligand: N-(2-pyridyl)-3-carboxypropanamide
Russell, Mark E.,Hawes, Chris S.,Ferguson, Alan,Polson, Matthew I. J.,Chilton, Nicholas F.,Moubaraki, Boujemaa,Murray, Keith S.,Kruger, Paul E.
, p. 13576 - 13583 (2013)
Herein we describe the synthesis, structural and magnetic characterisation of three transition metal cluster complexes that feature the polytopic ligand N-(2-pyridyl)-3-carboxypropanamide (H2L): [Fe3 IIIFe2II(HL)6(O)(H 2O)3][ClO4]5·3MeCN· 4H2O, 1, [Co8(HL)8(O)(OH)4(MeOH) 3(H2O)]-[ClO4]3·5MeOH· 2H2O, 2, and [Cu6(Lox)4(MeOH)(H 2O)3]·MeOH, 3. Complex 1 is a mixed valence penta-nuclear iron cluster containing the archetypal {Fe3 IIIO} triangular basic carboxylate cluster at its core, with two Fe(ii) ions above and below the core coordinated to three bidentate pyridyl-amide groups. The structure of the octanuclear Co(ii) complex, 2, is based upon a central Co4 square with the remaining four Co(ii) centres at the 'wing-tips' of the complex. The cluster core is replete with bridging oxide, hydroxide and carboxylate groups. Cluster 3 contains an oxidised derivative of the ligand, Lox, generated in situ through hydroxylation of an α-carbon atom. This hexanuclear cluster has a 'barrel-like' core and contains Cu(ii) ions in both square planar and square-based pyramidal geometries. Bridging between Cu(ii) centres is furnished by alkoxide and carboxylate groups. Magnetic studies on 1-3 reveals dominant antiferro-magnetic interactions for 1 and 2, leading to small non-zero spin ground states, while 3 shows ferro-magnetic exchange between the Cu(ii) centres to give an S = 3 spin ground state.
Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads
Habash, Maha,Taha, Mutasem O.
experimental part, p. 4746 - 4771 (2011/09/20)
Glycogen phosphorylase (GP) is a valid anti-diabetic target. Accordingly, we applied a drug discovery workflow to unveil novel inhibitory GP leads via combining pharmacophore modeling, QSAR analysis and in silico screening, followed by synthetic exploration of active hits. Virtual screening identified six low micromolar inhibitory leads from the National Cancer Institute (NCI) list of compounds. The most potent hits exhibited anti-GP IC50 values of 3.2 and 4.1 μM. Synthetic exploration of hit 59 (IC50 = 4.1 μM) yielded 25 lead inhibitors with the best illustrating IC50 of 3.0 μM. Interestingly, we prepared several novel mixed oxalyl amide anti-GP leads employing new chemical reaction involving succinic acid-based adducts.
Metal-pyridylcarboxypropanamide (PCPAH) and metal-pyridylcarboxybenzamide (PCBAH) interactions: Stability constant, chemical speciation and molecular modelling studies
Garg,Sharma,Shrestha,Mittal, Sachin,Sarbhai
, p. 1625 - 1628 (2007/10/03)
Chemical speciation and molecular modelling studies have been carried out for accessing the interactions of metal ion with some amide containing ligands. Chemical speciation has been carried out using the program BEST and SPE and method of Bjerrum and Calvin, as modified by Irving and Rassotti has been used to find out the values of stability constants. The order of stability constants is found to be fairly in agreement to Irving-Williams order. Molecular modelling studies have been carried out to determine the ideal site for metal binding to the ligands PCPAH and PCBAH.
