Unusual coordination of mononuclear cobalt(III) complexes with sterically demanding Schiff bases: synthesis, spectroscopy, electrochemistry, crystallography, DNA binding, and theoretical investigation

Gupta, Sushil K.; Sen, Neha; Ganaie, Javeed A.; Butcher, Ray J.; Jasinski, Jerry P.

doi:10.1080/00958972.2017.1380196

Cited by 11 publications

(3 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A wavelength shift in the absorption spectra is usually considered for such type of comparisons with the experimental data. [ 40,41 ] The calculated energies (eV) of the frontier molecular (FMO) analysis are shown in Figure 6, and the key parameters are given in Table 4. Both HOMO and HOMO‐1 are localized primarily over the hydrazine carbothioamide portion of the molecule.…”

Section: Resultsmentioning

confidence: 99%

Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies

Ujan

Arshad

Perveen

et al. 2021

J of Physical Organic Chem

View full text Add to dashboard Cite

Here, a new (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide hybrid 3 is reported for synthesis by using simple protocol. Compound was characterized, and its crystal structure was resolved by single crystal X‐ray analysis. The molecular structure showed perfect planarity with the 2,6‐halogen atoms disordered over the two positions. Hirshfeld surface (HS) analysis indicated H‐bonding and van der Waals interactions as leading intermolecular interactions in the crystal structure with most important contributions as H … H (24.10%), H … S/S … H (20.80%) and H … Cl/Cl … H (13.50%). Density functional theory (DFT) analysis further highlighted on molecular orbital's energy transitions and comparison of absorption maxima with experimentally calculated λmax. Crystal was evaluated against elastase enzyme by using molecular docking and in vitro enzyme inhibition methods. An intuitive look at elastase inhibition demonstrated higher binding efficacy and lower IC50. Results from both studies have shown potent inhibitory activity of 3 against elastase. Kb and ΔG for 3‐DNA complex evaluated from molecular docking and UV/visible spectroscopy efficiently complemented each other, and the binding mode observed through docked structure was verified by viscometry. Theoretical and experimental investigations have provided evidence of substantial binding of the title compound with the DNA via intercalation.

show abstract

Section: Resultsmentioning

confidence: 99%

Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies

Ujan

Arshad

Perveen

et al. 2021

J of Physical Organic Chem

View full text Add to dashboard Cite

show abstract

“…The interaction of transition metal complexes with DNA continues to attract interest in relation to enzyme-DNA interaction and in the search for anticancer chemotherapeutic agents [29][30][31][32][33][34][35][36][37]. Transition metal complexes can bind to DNA via covalent and/or non-covalent interactions [29].…”

Section: Introductionmentioning

confidence: 99%

“…The labile ligand of metal complex such as chloride can be replaced by base nitrogen of DNA to form covalent bonds [29]. The noncovalent DNA interactions include (1) electrostatic interaction with the phosphates, (2) intercalative insertion between base pairs, and (3) groove binding [32][33][34][35][36][37].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization and DNA Binding Studies of (E)-1-((Pyridin-2-yl)methylidene) semicarbazide Mn(II), Co(II), Ni(II) and Cu(II) Complexes

U-wang

Singh

Devi

et al. 2019

CSIJ

View full text Add to dashboard Cite

(E)-1-((pyridin-2-yl)methylidene)semicarbazide (PMSC) complexes of [Mn(PMSC)2 ]Cl2 (1), [Co(PMSC)2]Cl2 (2), [Ni(PMSC)2]Cl2.5H2O (3), and [Cu(PMSC)(H2O)]Cl2 (4) have been synthesized and characterized by different spectroscopic techniques, EPR, magnetic susceptibility and thermal stability measurements. Complex 3 crystallizes as octahedral coordination complex in monoclinic crystal system. Complexes 1 and 2 have been found to have octahedral geometries and 4 to have square planar geometry. The complexes were found to be groove binding to calf-thymus DNA.

show abstract

Synthesis, Crystal Structures, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of Two New Metal-Free Macrocyclic Schiff Bases Derived from 2,6-Dibenzoyl-4-alkylphenol and Diamines

et al. 2019

View full text Add to dashboard Cite

Unusual coordination of mononuclear cobalt(III) complexes with sterically demanding Schiff bases: synthesis, spectroscopy, electrochemistry, crystallography, DNA binding, and theoretical investigation

Cited by 11 publications

References 44 publications

Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies

Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies

Synthesis, Characterization and DNA Binding Studies of (E)-1-((Pyridin-2-yl)methylidene) semicarbazide Mn(II), Co(II), Ni(II) and Cu(II) Complexes

Synthesis, Crystal Structures, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of Two New Metal-Free Macrocyclic Schiff Bases Derived from 2,6-Dibenzoyl-4-alkylphenol and Diamines

Contact Info

Product

Resources

About