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• W2986449114 endingPage "119233" @default.
• W2986449114 startingPage "119233" @default.
• W2986449114 abstract "Antiparallel π-stacking interactions observed in the solid state structures of three new complexes have been analyzed by DFT calculations, molecular electrostatic potential (MEP) surface and non-covalent interaction (NCI plot) index computational tools. All the compounds interact with anti-apoptotic cancer target proteins and the results are comparable with respective reference inhibitors. • Supramolecular association in Co(II), Ni(II) and Cu(II) coordination compounds. • Energetically significant antiparallel π-stacking contacts. • DFT calculations and NCI plot analyses. • Anti-proliferative potential and in silico docking simulation. • Pharmacophore and ADMET features based on structure activity relationship (SAR). Three new coordination compounds of types [Co( py )( 2,6-PDC )(H 2 O) 2 ] . H 2 O ( 1 ), [Ni( py )( 2,6-PDC )(H 2 O) 2 ] . H 2 O ( 2 ) and [Cu( py )( 2,6-PDC )(H 2 O)] . 2H 2 O ( 3 ) ( py = pyridine, 2,6-PDC = Pyridine-2,6-dicarboxylate ) have been synthesized from purely aqueous media and characterized using elemental analysis, spectroscopic (IR and electronic) and single crystal X-ray diffraction techniques. Several supramolecular contacts of types O H⋯O, C H⋯O, C H⋯π, C H⋯C and π–π stacking stabilize the crystal structures. The layers in the crystal structures stack in perpendicular direction resulting in 1D channel with enclathrated water molecules. The strength of the antiparallel π-stacking interactions involving the pyridine rings in the supramolecular dimer of the compounds have been evaluated using DFT calculations and the influence of the pyridine coordination to the strength of the stacking assembly have been confirmed. The anti-proliferative potential of the compounds has been studied in Dalton’s lymphoma (DL) cell line by using MTT cell viability assay and apoptosis assay. All the three complexes exhibit short term (24 h) cytotoxicity (∼20–30%) through apoptotic cell death with negligible cytotoxicity (∼5–10%) in normal cells. In silico docking simulation has been performed with apoptosis regulator protein BCL-2 for the identification of possible molecular mode of action of the synthesized complexes. The pharmacophore features based on structure activity relationship (SAR) of the complexes have been identified. The SAR results reveal that the molecular features such as, hydrophobic, aromatic, positive ionizable, negative ionizable, H-bond donor and acceptor and halogen bond donor associated with the structures of the compounds play important role in the biological activities. The ADMET features, viz., physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness of the synthesized complexes have been investigated." @default.
• W2986449114 created "2019-11-22" @default.
• W2986449114 creator A5007721964 @default.
• W2986449114 creator A5013929526 @default.
• W2986449114 creator A5020358989 @default.
• W2986449114 creator A5028196076 @default.
• W2986449114 creator A5032730516 @default.
• W2986449114 creator A5069577102 @default.
• W2986449114 creator A5071347086 @default.
• W2986449114 date "2020-02-01" @default.
• W2986449114 modified "2023-10-01" @default.
• W2986449114 title "Energetically significant antiparallel π-stacking contacts in Co(II), Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates: Antiproliferative evaluation and theoretical studies" @default.
• W2986449114 cites W1489061592 @default.
• W2986449114 cites W1506362333 @default.
• W2986449114 cites W1923627220 @default.
• W2986449114 cites W1931216434 @default.
• W2986449114 cites W1964823155 @default.
• W2986449114 cites W1966949133 @default.
• W2986449114 cites W1968065044 @default.
• W2986449114 cites W1968682278 @default.
• W2986449114 cites W1969590922 @default.
• W2986449114 cites W1976097044 @default.
• W2986449114 cites W1981144641 @default.
• W2986449114 cites W1981416508 @default.
• W2986449114 cites W1985568020 @default.
• W2986449114 cites W1986633174 @default.
• W2986449114 cites W1988560739 @default.
• W2986449114 cites W1990802782 @default.
• W2986449114 cites W1990878163 @default.
• W2986449114 cites W1994852219 @default.
• W2986449114 cites W1996948905 @default.
• W2986449114 cites W1997563070 @default.
• W2986449114 cites W1998920258 @default.
• W2986449114 cites W2002837245 @default.
• W2986449114 cites W2003563595 @default.
• W2986449114 cites W2016364130 @default.
• W2986449114 cites W2017807973 @default.
• W2986449114 cites W2018439544 @default.
• W2986449114 cites W2018550505 @default.
• W2986449114 cites W2019375561 @default.
• W2986449114 cites W2024365788 @default.
• W2986449114 cites W2025621606 @default.
• W2986449114 cites W2029429204 @default.
• W2986449114 cites W2034225934 @default.
• W2986449114 cites W2038537808 @default.
• W2986449114 cites W2042124313 @default.
• W2986449114 cites W2043855224 @default.
• W2986449114 cites W2044828385 @default.
• W2986449114 cites W2050273205 @default.
• W2986449114 cites W2051202760 @default.
• W2986449114 cites W2053535968 @default.
• W2986449114 cites W2054114673 @default.
• W2986449114 cites W2054962188 @default.
• W2986449114 cites W2055173549 @default.
• W2986449114 cites W2057317349 @default.
• W2986449114 cites W2058969960 @default.
• W2986449114 cites W2061074208 @default.
• W2986449114 cites W2062627477 @default.
• W2986449114 cites W2065234793 @default.
• W2986449114 cites W2066912043 @default.
• W2986449114 cites W2067310855 @default.
• W2986449114 cites W2067643341 @default.
• W2986449114 cites W2070937033 @default.
• W2986449114 cites W2072018960 @default.
• W2986449114 cites W2072961231 @default.
• W2986449114 cites W2075437564 @default.
• W2986449114 cites W2077246828 @default.
• W2986449114 cites W2079430013 @default.
• W2986449114 cites W2092157292 @default.
• W2986449114 cites W2100009229 @default.
• W2986449114 cites W2104293284 @default.
• W2986449114 cites W2105191841 @default.
• W2986449114 cites W2105249240 @default.
• W2986449114 cites W2114918609 @default.
• W2986449114 cites W2115230767 @default.
• W2986449114 cites W2115273385 @default.
• W2986449114 cites W2123165315 @default.
• W2986449114 cites W2131350133 @default.
• W2986449114 cites W2134493054 @default.
• W2986449114 cites W2134881366 @default.
• W2986449114 cites W2144693019 @default.
• W2986449114 cites W2148941593 @default.
• W2986449114 cites W2160250719 @default.
• W2986449114 cites W2170402416 @default.
• W2986449114 cites W2208203352 @default.
• W2986449114 cites W2280415001 @default.
• W2986449114 cites W2313779502 @default.
• W2986449114 cites W2326385719 @default.
• W2986449114 cites W2332443737 @default.
• W2986449114 cites W2511071867 @default.
• W2986449114 cites W2593436234 @default.
• W2986449114 cites W2804159241 @default.
• W2986449114 cites W2885131044 @default.
• W2986449114 cites W2886238981 @default.
• W2986449114 cites W2889613113 @default.
• W2986449114 cites W2905008203 @default.
• W2986449114 cites W2906061964 @default.
• W2986449114 cites W2909428125 @default.

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