Hartree-Fock, molecular docking, spectral, kinetic and antitumor considerations for cobalt, nickel, palladium and platinum (II)-bis carbothiohydrazide complexes

El‐Metwaly, Nashwa M.; Elghalban, Marwa G.

doi:10.1016/j.molliq.2016.04.083

Cited by 11 publications

(11 citation statements)

References 39 publications

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“…Micrographs of Fe(III), Cr(III), Ni(II) and Co(II) complexes ( 1 , 2 , 5 and 8 ) display clear homogeneous matrices with a distinct isolation for spherical particles in the nanometre range. This points to essential rule for the presence of metal ions on yielding nanometre particles . The highly symmetric spherical anions occluded in complexation sphere may lead to the spherical feature appearing in images.…”

Section: Resultsmentioning

confidence: 97%

Density functional theory/B3LYP study of nanometric 4‐(2,4‐dihydroxy‐5‐formylphen‐1‐ylazo)‐N‐(4‐methylpyrimidin‐2‐yl)benzenesulfonamide complexes: Quantitative structure–activity relationship, docking, spectral and biological investigations

Saad

Elghalban

El‐Metwaly

et al. 2017

Applied Organom Chemis

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New metal ion complexes were isolated after coupling with 4-(2,4-dihydroxy-5formylphen-1-ylazo)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (H 2 L) drug ligand. The structural and molecular formulae of drug derivative and its complexes were elucidated using spectral, analytical and theoretical tools. Vibrational spectral data proved that H 2 L behaves as a monobasic bidentate ligand through one nitrogen from azo group and ionized hydroxyl oxygen towards all metal ions. UV-visible and magnetic moment measurements indicated that Fe(III), Cr(III), Mn(II) and Ni(II) complexes have octahedral configuration whereas Cd(II), Zn(II) and Co(II) complexes are in tetrahedral form. The Cu(II)complex has square planar geometry as verified through electron spin resonance essential parameters. X-ray diffraction data indicated the amorphous nature of all compounds with no regular arrangement for the solid constituents during the precipitation process. Transmission electron microscopy images showed homogeneous metal ion distribution on the surface of the complexes with nanometric particles. Coats-Redfern equations were applied for calculating thermo-kinetic parameters for suitable thermal decomposition stages. Gaussian09 and quantitative structure-activity relationship modelling studies were used to verify the structural and biological features. Docking study using microorganism protein receptors was implemented to throw light on the biological behaviour of the proposed drug. The investigated ligand and metal complexes were screened for their in vitro antimicrobial activities against fungal and bacterial strains. The resulting data indicated that the investigated compounds are highly promising bactericides and fungicides. The antitumour activities of all compounds were evaluated towards human liver carcinoma (HEPG2) cell line.

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Section: Resultsmentioning

confidence: 97%

Density functional theory/B3LYP study of nanometric 4‐(2,4‐dihydroxy‐5‐formylphen‐1‐ylazo)‐N‐(4‐methylpyrimidin‐2‐yl)benzenesulfonamide complexes: Quantitative structure–activity relationship, docking, spectral and biological investigations

Saad

Elghalban

El‐Metwaly

et al. 2017

Applied Organom Chemis

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“…These reduced charges for central atoms enhanced the lipophilicity of the complex inside the cell lipid. This lipid solubility facilitates the interaction of the compound with biological systems and blocking the active sites …”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, density functional theory, X‐ray study, thermal stability, and biological and MOE relevance of metal complexes of griseofulvin

Mahmoud

2018

Applied Organom Chemis

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Metal(II) and metal(III) coordination compounds of griseofulvin (GFV) drug were synthesized. The structure of the ligand was determined on the basis of elemental analyses, infrared and 1 H NMR spectroscopies and thermal studies.GFV behaved as a neutral tridentate chelating agent and coordinated to metal ions through three oxygen atoms: two methoxy groups and oxygen atom of furan ring. Metal complexes were characterized by means of elemental analyses and molar conductance, spectral (infrared, electron spin resonance) and thermal studies. All the complexes showed molar conductance behaviour corresponding to an electrolytic nature. All the complexes showed octahedral geometry, except [Zn(GFV)Cl]Cl that showed tetrahedral geometry. Density functional theory (DFT) calculations were employed to understand and estimate the contribution of each interaction in the formation of the assembly using several theoretical models. The computed parameters from DFT calculations for structure optimizations and vibrational frequencies were in good agreement with the experimental data. Newly synthesized metal complexes in addition to GFV were examined against opportunistic pathogens. The biological applications of complexes were studied with two Gram-positive bacteria (Bacillus subtilis and Staphylococcus aureus) and two Gram-negative bacteria (Escherichia coli and Neisseria gonorrhoeae) as well as their antifungal activity against Candida albicans. Results suggested that metal complexes were more biologically sensitive than free ligand. The complexes showed a moderate inhibition of MCF7 breast cancer cell line growth. Molecular docking studies further helped in understanding the mode of action of the compounds through their various interactions with the crystal structures of: human serum albumin (PDB: 5FUO), Staphylococcus aureus nucleoside (PDB: 3Q8U), human acetylcholinesterase (PDB: 1B41) and the human DNA-Topo I complex (PDB: 1SC7).

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“…Geometry optimization refers to a procedure for finding the configuration of a molecule with the minimum energy. Computational methods, including the MM2 molecular mechanics force field in Chem3D Ultra software (CambridgeSoft Corporation, MA, USA), Hartree‐Fock (HF) and density functional theory (DFT) method in Gaussian09 software (Gaussian, Inc.,) and DFT method in the General Atomic and Molecular Electronic Structure System (GAMESS) software were used for optimization. The MM2 molecular mechanics force field applied by Chem3D software is known to work well for hydrocarbons because it is specifically parameterized for them.…”

Section: Methodsmentioning

confidence: 99%

Comparison of Theoretical Calculation Methods for Obtaining Collisional Cross‐Section of Aromatic Compounds

Lim

Ahmed

Kim

2018

Bulletin Korean Chem Soc

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Mass spectrometry (MS) has emerged as one of the most important tools for chemical and biochemical analysis. 1 MS is widely used for the analysis of proteins, drugs, metabolites, petroleum products, environmental chemicals, and foods. In such studies, MS is used to measure the molecular weight of the compounds, which helps in identifying the molecules. In particular, ultrahigh resolution MS has been used to obtain accurate molecular weight. MS can also be used to elucidate chemical structures. In those application, tandem MS 2 and hydrogen-deuterium exchange MS have been used. 3-5 Ion mobility spectrometry-mass spectrometry (IMS-MS) 6-8 is another important method to study chemical structures and it is reported to be a promising research to study proteins, 9,10 metabolites, 11,12 and aromatic compounds in crude oil. 13 Gas-phase separation achieved by IM can add another level of chromatography to the commonly used liquid phase separation. 14-17 In addition, IM can be used to identify isomers.Despite its potential, the application of IM-MS has been limited in the MS community. There are two critical limitations of IM-MS analysis: (1) the limited resolving power for gas-phase separation; (2) the need for combining theoretical calculations. The former can be overcome by the development of suitable instruments and data interpretation methods. In the case of second limitation, it has been widely accepted that combining theoretical collisional cross-section (CCS) calculation with experimental determination of CCS is necessary to fully utilize the IM-MS data.The theoretical CCS calculation includes two steps: in the first step, the structures are calculated and optimized, and in the second step, the CCS was calculated based on the optimized structure. For structural optimization, quantum chemical approaches, including the density functional theory (DFT) 18 have been widely used. However, quantum mechanical calculations are computationally expensive and not suitable for regular users of IM-MS. Therefore, it will be advantageous for the IM-MS community if a less computationally expensive and more easily accessible classical method would be as effective as the quantum mechanical approach. However, the effectiveness of lower-level CCS calculation has not been evaluated.In this study, the theoretical CCS values determined by various theoretical calculations were compared with the experimentally determined CCS values. The overall work flow for a comparative study of the CCS values obtained by computational chemistry and MS measurement is presented in a previous study. Briefly, the CCS values of molecules are experimentally determined by IM-MS and then compared with the theoretically calculated CCS values to find structures that can best explain the obtained IM-MS spectra.The experimental CCS values were obtained from a previous work. 19 The list of compounds is provided in the Table S1 (Supporting Information). Briefly, the drift time is converted into the CCS based on the previously reported CCS values of poly-DL-alanine. 19...

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Hartree-Fock, molecular docking, spectral, kinetic and antitumor considerations for cobalt, nickel, palladium and platinum (II)-bis carbothiohydrazide complexes

Cited by 11 publications

References 39 publications

Density functional theory/B3LYP study of nanometric 4‐(2,4‐dihydroxy‐5‐formylphen‐1‐ylazo)‐N‐(4‐methylpyrimidin‐2‐yl)benzenesulfonamide complexes: Quantitative structure–activity relationship, docking, spectral and biological investigations

Density functional theory/B3LYP study of nanometric 4‐(2,4‐dihydroxy‐5‐formylphen‐1‐ylazo)‐N‐(4‐methylpyrimidin‐2‐yl)benzenesulfonamide complexes: Quantitative structure–activity relationship, docking, spectral and biological investigations

Synthesis, characterization, density functional theory, X‐ray study, thermal stability, and biological and MOE relevance of metal complexes of griseofulvin

Comparison of Theoretical Calculation Methods for Obtaining Collisional Cross‐Section of Aromatic Compounds

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