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• W4285405394 endingPage "133717" @default.
• W4285405394 startingPage "133717" @default.
• W4285405394 abstract "• The Schiff-base ligand, N-2-(6-methylpyridyl)-2-hydroxy-1-naphthaldimine ( 1 ) and its hitherto unknown chelate from Ni(II) salt, bis[N-2-(6-methylpyridyl)-2-oxo-1-naphthaldimnato-k 3 N^N^O] nickel(II) ( 2 ) have been reported. • Solid state structures and non-covalent interactions persisting in 1 and 2 are studies by Density Functional Theory (DFT) optimizations and Hirshfeld Surface (HS) analysis at molecular and atomic level respectively. • X-ray diffraction study shows zwitter ionic keto-amine tautomer form of planar Schiff base 1 that crystallizes in orthorhombic crystal system (space group Pbca) and exists as stacked column of dimeric segments in 3D formed by C13 ̶ H13A ··· O1 i hydrogen bonds. · While the chelate 2 crystallizes in monoclinic crystal system, (space group I2/a) and the NiN 4 O 2 coordination kernel adopts distorted octahedral geometry around Ni +2 center. · The anticancer activity of 1 and 2 has been investigated using cytotoxicity measure (MTT assay), apoptosis assay, quantitative polymerase chain reaction (qPCR), and colony formation assays. · The Ni(II) metal complex 2, demonstrated dose-dependent cytotoxicity in vitro, killing A549 lung cancer cells via an apoptotic pathway. In this work, syntheses of Schiff-base ligand, N-2-(6-methylpyridyl)-2-hydroxy-1-naphthaldimine ( 1 ) and its hitherto unknown chelate with a Ni(II) salt, bis[N-2-(6-methylpyridyl)-2-oxo-1-naphthaldimnato-k 3 N^N^O] nickel(II) ( 2 ) have been reported and characterized by spectral techniques (IR, 1 H NMR, Mass). Solid state structures and non-covalent interactions persisting in 1 and 2 are studied by Density Functional Theory (DFT) optimizations and Hirshfeld Surface (HS) analysis. X-ray diffraction (XRD) study shows zwitter ionic keto-amine tautomer form of planar Schiff base 1 that exists as dimer formed by C13 ̶ H13A ··· O1 i [(i) -x+1, -y, -z+1] hydrogen bonds and distorted octahedral geometry around Ni +2 center in chelate 2, where overall crystal structure stability may be attributed to weak C ̶ H ··· π, π ··· π stacking, van der Waals interactions, and C ̶ H ··· O type intermolecular hydrogen bonds. The HS study and 2D Finger Print (FP) plots corroborate well with XRD data and show prominent O ··· H/H ··· O spikes (2.2 Å < d e + d i < 2.3 Å) and C ··· H/H ··· C (2.5 Å < d e + d i < 2.6 Å) spikes that arise from C ̶ H ··· O type H-bonds and C ̶ H ··· π interactions respectively, along with significant C ··· C interactions ( d e + d i ∼ 3.3 Å) due to π ··· π stacking ( 2) . The anticancer activity has been investigated by using cytotoxicity measure (MTT assay), apoptosis assay, quantitative polymerase chain reaction (qPCR), and colony formation assays. The Ni(II) metal complex demonstrates dose-dependent cytotoxicity in vitro , killing A549 lung cancer cells via an apoptotic pathway." @default.
• W4285405394 created "2022-07-14" @default.
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• W4285405394 date "2022-12-01" @default.
• W4285405394 modified "2023-09-26" @default.
• W4285405394 title "Syntheses, crystal structures, theoretical studies, and anticancer properties of an unsymmetrical schiff base ligand N-2-(6-methylpyridyl)-2-hydroxy-1-naphthaldimine and its Ni(II) complex" @default.
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• W4285405394 doi "https://doi.org/10.1016/j.molstruc.2022.133717" @default.
• W4285405394 hasPublicationYear "2022" @default.
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