<i>In vitro</i>and<i>In silico</i>anticancer activities of Mn(<scp>ii</scp>), Co(<scp>ii</scp>), and Ni(<scp>ii</scp>) complexes: synthesis, characterization, crystal structures, and DFT studies

Gond, M.K.; Pandey, Shivendra Kumar; Singh, Ranjeet; Bharty, M.K.; Manna, Partha Pratim; Singh, Vivek Kumar; Maiti, Biswajit; Prasad, Lal Bahadur; Butcher, Raymond J.

doi:10.1039/d2nj00264g

Cited by 14 publications

(1 citation statement)

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“…Thiosemicarbazides have a delocalized charge and exible structures which lead to a variety of coordination modes with great effect on the biological and structural properties [10][11][12]. Due to their excellent binding capability, they form complexes with zinc, iron, nickel, copper, and other metal cations [13][14][15]. Acyl/aryl thiosemicarbazide derivatives serve as chelating agents and form ve-membered bidentate or NNS/ NNO tridentate metal complexes with various metal ions [16].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterizations, Crystal structure, DFTand Hirshfeld surface analysis of4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide

Pandey

Gupta

Jaiswal

et al. 2022

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The crystal structure of the thiosemicarbazide derivative 4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide (ChtcTSC), C12H17N3OS2, is reported here. The title compound ChtcTSC has been characterized by various physicochemical techniques viz UV-vis., Infrared, and NMR. It crystallizes in the monoclinic system having space group P 21/c. The dihedral angle between the thiophene and cyclohexyl rings is 60.7(4)°. The crystal packing is established by intermolecular N-H∙∙∙O packing interactions involving a three-center donor hydrogen bond between the keto oxygen atom of the thiophene group and H atoms belonging to the hydrazine group which links the molecules into chains along the (011) plane of the unit cell. Hydrogen bonds between the hydrazine hydrogen atom and one of the thiophene groups and C-H∙∙∙Cg π-ring interactions provide added stability to the crystal packing. The fingerprint plots associated with Hirshfeld surface analysis indicate that there are different types of weak interactions viz. O···H-C, O···H-N and S···H-C. The geometry optimization has been performed using the DFT method, and geometrical parameters thus obtained for ChtcTSC correlate with the single-crystal X-ray data. The TD-DFT studied showed a small HOMO and LUMO energy gap of 2.869 eV. The electronic transition from the ground state to the excited state due to a transfer of electrons from HOMO to LUMO levels is mainly associated with the n→π* transition.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Characterizations, Crystal structure, DFTand Hirshfeld surface analysis of4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide

Pandey

Gupta

Jaiswal

et al. 2022

Preprint

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Cd(II) complexes derived from thiazoline, hydrazide and carbodithioate ligands: synthesis, crystal structures and electrochemical sensing of uric acid

Jaiswal

Pandey

Prajapati

et al. 2023

Applied Organom Chemis

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Three novel Cd(II) metal complexes 1-3 have been synthesized with different derivatives of thiazoline, hydrazide and carbodithioate. These metal complexes are abbreviated as [Cd (tht) 2 ] n , [Cd (Hpph) 2 ] n and [Cd (mpps) 2 ] n along with their respective ligands Htht, H 2 pph and mpps. The developed metal complexes are characterized using X-ray diffraction (XRD) data and other spectroscopic techniques (Infrared [IR], nuclear magnetic resonance [NMR], ultraviolet-visible [UV-vis] and fluorescence). The polymeric nature of these cadmium complexes have been ascertained by single XRD data. Several significant interactions were also revealed, which aid in the stabilization of these complexes' supramolecular architecture. Comparing complex 2 with complexes 1 and 3, the absorption spectra of complex 2 exhibits a greater λmax.On comparing the fluorescence study of these complexes, complex 2 has a higher fluorescence than complexes 1 and 3. The cyclic voltammetry (CV) approach was employed to detect the electrochemical behaviour of these complexes, as well as the sensing of uric acid (UA) by these complexes via modified glassy carbon electrodes (GCEs). According to the conclusions received by CV study, the modified electrode containing complex 3 has admirable UA electro catalytic activity. This UA electrochemical sensing device offers a low detection limit (0.3 μM), fine linear ranges (30-1500 μM), reasonable sensitivity, and a fast reaction time.

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Synthesis, Characterizations, Crystal Structure, DFT, and Hirshfeld Surface Analysis of 4-Cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide

et al. 2022

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In vitroandIn silicoanticancer activities of Mn(ii), Co(ii), and Ni(ii) complexes: synthesis, characterization, crystal structures, and DFT studies

Abstract: The development of a potent metallodrug to prevent the progression of cancer is needed urgently. Here, three new complexes [Mn(pfth)2(o-phen)] (1), [Co(pfth)2(en)] (2) and [Ni(pfth)2(en)] (3) based on 4-phenyl-(2-furoyl)-thiosemicarbazide (Hpfth)...

Cited by 14 publications

References 56 publications

Synthesis, Characterizations, Crystal structure, DFTand Hirshfeld surface analysis of4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide

Synthesis, Characterizations, Crystal structure, DFTand Hirshfeld surface analysis of4-cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide

Cd(II) complexes derived from thiazoline, hydrazide and carbodithioate ligands: synthesis, crystal structures and electrochemical sensing of uric acid

Synthesis, Characterizations, Crystal Structure, DFT, and Hirshfeld Surface Analysis of 4-Cyclohexyl-1-(thiophene-2-carbonyl)thiosemicarbazide

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