Articles written in Journal of Chemical Sciences

• Docking of B-cell epitope antigen to specific hepatitis B antibody

The interaction of pres1 region of hepatitis B virus B-cell epitope antigen with specific hepatitis B neutralizing monoclonal antibody was examined by docking study. We modelled the 3D complex structure of B-cell epitope antigen residues CTTPAQGNSMFPSCCCTKPTDGNCY by homology modelling and docked it with the crystal structure of monoclonal antibody specific for the pres1 region of the hepatitis B virus. At the optimized docked conformation, the interactions between the amino acids of antigen and antibody were examined. It is found that the docked complex is stabilized by 59.3 kcal/mol. The stability of the docked antigen-antibody complex is due to hydrogen bonding and van der Waals interactions. The amino acids of the antigen and antibody responsible for the interaction were identified.

• Kinetic measurements and quantum chemical calculations on low spin Ni(II)/(III) macrocyclic complexes in aqueous and sulphato medium

Cu(II) ion catalyzed kinetics of oxidation of H2O2 by [NiIIIL2] (L2 = 1,8-bis(2-hydroxyethyl)-1,3,6,8,10,13-hexaazacyclotetradecane) was studied in aqueous acidic medium in the presence of sulphate ion. The rate of oxidation of H2O2 by [NiIIIL2] is faster than that by [NiIIIL1] (L1 = 1,4,8,11-tetraazacyclote-tradecane) in sulphate medium. DFT calculations at BP86/def2-TZVP level lead to different modes of bonding between [NiL]II/III and water ligands (L = L1 and L2). In aqueous medium, two water molecules interact with [NiL]II through weak hydrogen bonds with L and are tilted by $\sim$23° from the vertical axis forming the dihydrate [NiL]2+.2H2O. However, there is coordinate bond formation between [NiL1]III and two water molecules in aqueous medium and an aqua and a sulphato ligand in sulphate medium leading to the octahedral complexes [NiL1(H2O)2]3+ and [NiL1(SO4)(H2O)]+. In the analogous [NiL2]III, the water molecules are bound by hydrogen bonds resulting in [NiL2]3+.2H2O and [NiL2(SO4)]+.H2O. As the sulphato complex [NiL2(SO4)]+.H2O is less stable than [NiL1(SO4)(H2O)]+ in view of the weak H-bonding interactions in the former it can react faster. Thus the difference in the mode of bonding between Ni(III) and the water ligand can explain the rate of oxidation of H2O2 by [NiIIIL] complexes.

• # Journal of Chemical Sciences

Volume 134, 2022
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Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019