Synthesis, Characterization, Antimicrobial and Density Functional Theory Studies of Metal Complexes of 3-Benzoyl-7-methoxy Coumarin

Radha, S.; Mothilal, K.K.; Thamaraichelvan, A.; Shanmugam, Ramasamy

doi:10.4172/pharmaceutical-sciences.1000401

Cited by 3 publications

(3 citation statements)

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“…In complex 2 , along with the stretching of M–N, the stretching of M–O is also observed, which indicates that the oxygen of nitrate group is involved in the coordination with metal ion. [ 26 ]…”

Section: Resultsmentioning

confidence: 99%

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Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

Jain

Guin

et al. 2022

J of Physical Organic Chem

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Present work describes the preparation of Schiff base ligands named 2‐methoxy‐6‐[(E)‐(1,3‐thiazol‐2‐ylimino) methyl] phenol and its structure and activity comparison with another Schiff base N‐[(E)‐pyridin‐2‐ylmethylidene]‐1,3‐thiazol‐2‐amine. Cu(II) complex of both the ligands were prepared in 2:1 ratio in basic medium. UV‐Vis, FTIR, NMR spectroscopy, and other physicochemical techniques were used for characterization of synthesized compounds. The FTIR spectra of the ligands and their Cu(II) complexes evident the tetra dentate behavior of ligands and indicates the presence of nitrate groups. The geometry of synthesized ligands and complexes was optimized using density functional theory (DFT) with hybrid B3LYP functional. It confirms that the Cu(II) metal surrounded by tetra dentate ligand moiety was coordinated with oxygen atom of one nitrate group with bond lengths of 1.9668 Å for complex 1 and 2.2420 Å and 2.6220 Å for complex 2. Molecular docking study of synthesized molecules was performed against EGFR kinase (PDB:1m17) and tyrosine kinase (PDB:1 t46) molecular targets. The complex 1 has shown maximum inhibition with a binding energy of −10.40 kcal/mol against 1t46 molecular target. Further, ligand and complexes were analyzed by ADMET study, drug likeness, and bioactivity score by using online servers. Since these studies provided very significant results in terms of their binding energy with the target molecules and drug likeness score, time‐dependent in vitro anticancer activity of all compounds was also tested by using MTT assay against SCC4 cancer cell line. Complex 1 has shown promising activity with an IC50 value of 31.1 μM at 72 h time interval.

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Section: Resultsmentioning

confidence: 99%

“…The molar conductance value for complexes 1 and 2 in DMF was found to be 64 ohm À1 cm 2 mol À1 and 20 ohm À1 cm 2 mol À1 supporting 1:1 electrolytic nature of complex and non-electrolytic nature of complex 2. [26][27][28]…”

Section: Admetox Studymentioning

confidence: 99%

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

Jain

Guin

et al. 2022

J of Physical Organic Chem

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“…Among the wide variety of heterocycles, the compounds bearing nitrogen atom as hetero atom have played an important role in medicinal chemistry, in this context we focused here to synthesis a new compound from the combination of 4-nitrobenzaldehyde, morpholine and nicotinamide as they were not yet reported. The presence of amide moiety as a functional group have strong ability to form metal complexes, so that the disease causing microorganisms absorb it through biomembranes easily [17][18][19][20][21][22][23] . In continuation of our ongoing research program in the field of synthesis and bioactivity of medicinally important compounds, here we report the synthesis, characterization, DPPH free radical scavenging and anti-inflammatory studies of a Mannich base, N-[Morpholino (4-nitrophenyl) methyl] nicotinamide and its complexes with a variety of transition metals such as Co(II), Mn(II), Ni(II), Cu(II) and Zn(II).…”

Section: Introductionmentioning

confidence: 99%

Untitled

2018

IJPSR

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Synthetic organic compounds, containing relatively higher number of nitrogen attracting interest in the current medical research due to their utility in chemotherapy. The development of new medicines with more number of nitrogen atoms in their structural framework is an important challenging task for medicinal chemists. The lipophilicity of Mannich bases and their metal complexes enables them to be more potent novel medicines and acquire huge interest among medicinal chemists. We report here the synthesis of novel lead structure of new Mannich base and its complexeswith the variety of transition metals such as Co(II), Mn(II), Ni(II), Cu(II) and Zn(II) and evaluated them for DPPH free radical scavenging and antiinflammatory activity. As the Mannich base from the combinations 4nitrobenzaldehyde, morpholine and nicotinamide was not yet reported, the new Mannich base, N-[Morpholino(4-nitrophenyl)methyl]nicotinamide (NMN), was synthesized from this combination. The ligand and its complexes were characterized using various analytical (Chemical assays, Elemental analysis and TLC) and spectral studies (FT-IR, UV-Visible, 1 H NMR, 13 C NMR, Mass and TGA).

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The crystal structure of aqua-bis(3-acetyl-2-oxo-2H-chromen-4-olato-κ² O,O′)zinc(II) monohydrate, C₂₂H₁₈O₁₀Zn

Ristić¹,

Rodić

Radulović

et al. 2019

Zeitschrift Für Kristallographie - New Crystal Structures

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Synthesis, Characterization, Antimicrobial and Density Functional Theory Studies of Metal Complexes of 3-Benzoyl-7-methoxy Coumarin

Cited by 3 publications

References 21 publications

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

Untitled

The crystal structure of aqua-bis(3-acetyl-2-oxo-2H-chromen-4-olato-κ² O,O′)zinc(II) monohydrate, C₂₂H₁₈O₁₀Zn

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Synthesis, Characterization, Antimicrobial and Density Functional Theory Studies of Metal Complexes of 3-Benzoyl-7-methoxy Coumarin

Cited by 3 publications

References 21 publications

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

Untitled

The crystal structure of aqua-bis(3-acetyl-2-oxo-2H-chromen-4-olato-κ2 O,O′)zinc(II) monohydrate, C22H18O10Zn

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The crystal structure of aqua-bis(3-acetyl-2-oxo-2H-chromen-4-olato-κ² O,O′)zinc(II) monohydrate, C₂₂H₁₈O₁₀Zn