Sharma, Pranay; Gogoi, Anshuman; Verma, Akalesh K.; Frontera, Antonio; Bhattacharyya, Manjit K. published the artcile< Charge-assisted hydrogen bond and nitrile···nitrile interaction directed supramolecular associations in Cu(II) and Mn(II) coordination complexes: anticancer, hematotoxicity and theoretical studies>, COA of Formula: C10H8N2, the main research area is crystal structure copper bipyridine manganese cyanopyridine aqua compound; copper bipyridine manganese cyanopyridine preparation anticancer hematotoxicity activity.
Two new coordination complexes of Cu(II) and Mn(II), viz., [Cu(bpy)(H2O)4]SO4·2H2O (1) and [Mn(4-CNpy)2(H2O)3SO4]·H2O (2) (bpy = 2,2′-bipyridine, 4-CNpy = 4-cyanopyridine), were synthesized and characterized by using single crystal x-ray diffraction, elemental anal., FTIR spectroscopy, electronic spectroscopic techniques and TGA. The crystal structure of 1 uncovers the formation of sulfate-H2O assemblies involving lattice and coordinated H2O mols., while 2 reveals unconventional weak T-shaped CN···CN contacts in the layered architecture. The authors analyzed the unconventional interesting interactions using DFT calculations, mol. electrostatic potential (MEP), the NCI plot and QTAIM computational tools. The interaction energies of the two H-bonded dimers in 1 are very large because of the coulombic attraction between the dicationic H-bonded donor and the dianionic acceptor. It is interesting to observe that despite the energy of the H-bonds being very small compared to the total dimerization energy, the final geometry of the assembly in 1 is due to the charge assisted directional H-bonds instead of the nondirectional ion-pair interactions. The DFT study reveals that the T-shaped CN···CN interaction in 2 is very weak, in good agreement with the small MEP energy at the nitrile C atom. Anticancer studies of the compounds were carried out using Dalton’s lymphoma cell line using MTT and apoptosis assay. The results of compound 1 and 2 mediated cell cytotoxicity on the DL cancer cell line showed a significant concentration-dependent reduction in cell viability, while negligible cytotoxicity was observed in normal (PBMC) cells. The docking simulation results also confirm the interaction of the complexes with the active sites of amino acids of the target proteins. Also, pharmacophore models (2-dimensional and 3-D) for the compounds were mapped to the H-bond donor, pos. ionizable area and hydrophobic features that are important for establishing biol. activities. No hematotoxicity was recorded for the compounds after treatment in normal mice.
New Journal of Chemistry published new progress about Antitumor agents. 366-18-7 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, COA of Formula: C10H8N2.