Journal ArticleDOI
Preparation, geometric structure, molecular docking thermal and spectroscopic characterization of novel Schiff base ligand and its metal chelates
Reads0
Chats0
TLDR
In this article, a new Schiff base ligand (HL) with the IUPAC name 2-(((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)(phenyl)methyl)benzoic acid.Abstract:
The condensation of o-benzoyl benzoic acid and 4-aminoantipyrine resulted in the formation of novel Schiff base ligand (HL) with the IUPAC name 2-(((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)(phenyl)methyl)benzoic acid. The synthesized Schiff base ligand and its complexes with M(II)/(III) transition elements (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were characterized by elemental, magnetic susceptibility, molar conductivity, spectroscopic (1H NMR, mass, UV–visible, FTIR, ESR), thermal and X-ray powder diffraction. The data showed that the complexes had composition of the MHL type. The diffused reflectance spectra, magnetic susceptibility and ESR spectral data of the complexes confirm an octahedral geometry around metal ions. The thermal analysis data revealed the decomposition of the complexes in three to five successive decomposition steps within the temperature range of 30–1000°C, and the activation thermodynamic parameters were reported. The molecular structures of the Schiff base ligand and its Mn(II) and Zn(II) metal complexes are optimized theoretically, and the quantum chemical parameters are calculated. In order to predict the binding between o-benzoyl benzoic acid, 4-aminoantipyrine and HL ligand with the Escherichia coli bacterial RNA (4p20) receptor, molecular docking was carried out. The in vitro antimicrobial screening of the newly synthesized compounds was tested against different bacterial and fungal organisms. The results showed that the metal complexes have biologically activity more than the new Schiff base ligand against the tested organisms. The Schiff base ligand and its complexes were also screened for their anticancer activity against breast cancer cell line (MCF7). The Mn(II), Cr(III) and Cd(II) complexes were found to have low IC50 values which support the possibility of using them as cytotoxic agents and hence might become good anticancer agent in clinical trials.read more
Citations
More filters
Journal ArticleDOI
Synthesis, spectroscopic characterization, biological screening and in vitro cytotoxic studies of 4‐methyl‐3‐thiosemicarbazone derived Schiff bases and their Co (II), Ni (II), Cu (II) and Zn (II) complexes
Journal ArticleDOI
Synthesis, spectral characterization, and DNA binding studies of Co(II), Ni(II), Cu(II) and Zn(II) complexes of Schiff base 2-((1H-1,2,4-triazol-3-ylimino)methyl)-5-methoxyphenol
TL;DR: A Schiff base ligand HL has been synthesized by condensation of an equimolar amount of 2-hydroxy-4-methoxybenzaldehyde and 3-amino-1,2,4-triazole and characterized by elemental analysis, IR, 1H NMR, 13C NMR and ESI-mass spectrometry as mentioned in this paper.
Journal ArticleDOI
New heterocyclic Schiff base-metal complex: Synthesis, characterization, density functional theory study, and antimicrobial evaluation
Journal ArticleDOI
Coordination compounds of some transition metal ions with new Schiff base ligand derived from dibenzoyl methane. Structural characterization, thermal behavior, molecular structure, antimicrobial, anticancer activity and molecular docking studies
TL;DR: Molecular docking was used to predict the binding between Schiff base ligand (H2L) and its Zn(II) complex and the receptors of RNA of amikacin antibiotic (4P20) and human-DNA-Topo I complex (1SC7), and provided useful structural information for inhibition studies.
Journal ArticleDOI
Transition metal complexes of nano bidentate organometallic Schiff base: Preparation, structure characterization, biological activity, DFT and molecular docking studies
TL;DR: In this paper, an organometallic NO-bidentate Schiff base was synthesized by condensation of 2−acetylferrocene with amino acid alanine.
References
More filters
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay,Willard R. Wadt +1 more
TL;DR: In this article, effective core potentials (ECP) have been derived to replace the innermost core electron for third row (K), fourth row (Rb-Ag), and fifth row (Cs-Au) atoms.
Book
Advanced Inorganic Chemistry
TL;DR: Cotton and Wilkinson's Advanced Inorganic Chemistry (AIC) as discussed by the authors is one of the most widely used inorganic chemistry books and has been used for more than a quarter century.
Journal ArticleDOI
New Colorimetric Cytotoxicity Assay for Anticancer-Drug Screening
Philip Skehan,Ritsa Storeng,Dominic A. Scudiero,Anne Monks,James B. McMahon,David T. Vistica,Jonathan T. Warren,Heidi R. Bokesch,Susan Kenney,Michael R. Boyd +9 more
TL;DR: The SRB assay provides a sensitive measure of drug-induced cytotoxicity, is useful in quantitating clonogenicity, and is well suited to high-volume, automated drug screening.