scholarly journals Theoretical Study and Biological Activity of Co(II), Ni(II), Cu(II),Pd(II),Pt(IV) and Cd(II) Complexes with2-Thioxoimidazolidin-4-one Derivative

2018 ◽  
Vol 28 (2) ◽  
pp. 64
Author(s):  
Sallal A. H. Abdullah
Keyword(s):  
Metal Complexes ◽  
Gas Phase ◽  
Theoretical Study ◽  
Free Ligand ◽  
Heat Of Formation ◽  
Theoretical Treatment ◽  
Great Activity ◽  
Minimal Inhibitory Concen ◽  
Micro Organisms ◽  
New Compounds

The workcontains a theoretical treatment of the preparedligand(3-{[(Z)-(4-nitrophenyl) methyli -dene]amino}-2-thioxoimidazolidin-4-one)[L] and their metal complexes[S1-S6]in the gas phase. Hyperchem-8 program has been used to determined structural geometries of ligand and their met-al complexes. The electrostatic potential(Ep)of the ligand was calculated,furthermore binding en-ergy(ΔEb),the heat of formation(ΔHf),vibration spectra and bond length for the ligand and their metal co -mplexes were calculated by PM3methods at 298K°. The theoretically calculateddata were agreed with those found experimentally. The antibacterial activity for free ligand and its metal complexes(S1-S6)were studied against two selected micro-organisms [(Staphylococcusau-reus) as gram positive]and [(Escherichiacoli)as gram negative]. The minimal inhibitory concen-trations(MIC)have been also studied to determine the low concentration for inhibition. The anti-biotics (Amoxcillin and Ampicillin) have been chosen to compare their activity with those of the new compounds. Furthermore the antif -ungal activity against two microorganisms (Candidaalbi-cans) and (Aspergillusflavus) were studied for all compounds. The results showed great activity of the complexes relative to that of free ligand.

scholarly journals Synthesis, Characterization, Antimicrobial and Theoretical Studies of V(IV),Fe(III),Co(II),Ni(II), Cu(II), and Zn(II)Complexes with Bidentate (NN) Donar Azo Dye Ligand

2016 ◽  
Vol 13 (4) ◽  
pp. 793-805
Author(s):  
Baghdad Science Journal
Keyword(s):  
Metal Complexes ◽  
Pathogenic Bacteria ◽  
Thermal Analyses ◽  
Heat Of Formation ◽  
Ratio Method ◽  
Theoretical Treatment ◽  
Spectroscopic Techniques ◽  
Ft Ir ◽  
Experimental Values ◽  
New Compounds

The new 4-[(7-chloro-2,1,3-benzoxadiazole)azo]-4,5-diphenyl imidazole (L) have been synthesized and characterized by micro elemental and thermal analyses as well as 1H.NMR, FT-IR, and UV-Vis spectroscopic techniques. (L) acts as a ligand coordinating with some metal ionsV(IV), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II). Structures of the new compounds were characterized by elemental and thermal analyses as well as FT-IR and UV-Vis Spectra. The magnetic properties and electrical conductivities of metal complexes were also determined. Study of the nature of the complexes formed in ethanol following the mole ratio method.. The work also include a theoretical treatment of the formed complexes in the gas phase, this was done using the (hyperchem-8) program for the molecular mechanics and semi-empirical calculations. The heat of formation (?Hf?), binding energy (?Eb)and total energy (?ET) for ligand and their metal complexes were calculated by (PM3) method at 298 K.The electrostatic potential of the ligand (L) was calculated to investigate the reactive sites of the molecules. PM3 were used to evaluate the vibrational and electronic spectra for the ligand (L) and their metal complexes then comparing with the experimental values. The antibacterial activity for the (L)and its metal complexes were studied against two types of pathogenic bacteria Pseudonomous aerugionosa as gram negative and Bacillus subtilis as gram positive. Furthermore, the antifungal activity against two fungi Candida albicans, and Aspergillus flavus was studied for (L) and its metal complexes.

Synthesis, Experimental and Theoretical Study on the Structure of Some Semicarbazides with Potential Antibacterial Activity

2011 ◽  
Vol 66 (5) ◽  
pp. 505-511 ◽  
Author(s):  
Monika Pitucha ◽  
Zbigniew Karczmarzyk ◽  
Urszula Kosikowska ◽  
Anna Malm
Keyword(s):  
Antibacterial Activity ◽  
Gas Phase ◽  
Elemental Analysis ◽  
Active Compound ◽  
Spectroscopic Data ◽  
Model Compound ◽  
Tautomeric Form ◽  
Theoretical Study ◽  
Tautomeric Equilibrium ◽  
New Compounds

A series of 1,4-disubstituted semicarbazide and 4,4’-bis[1-substituted semicarbazide]diphenylmethane derivatives were synthesized to explore their antibacterial activity. New compounds were characterized by elemental analysis and spectroscopic data. In order to find the tautomeric equilibrium for the molecules energy calculations for each possible tautomeric form of model compound 2, and for the most antibacterially active compound 7 in the investigated series, were calculated for the gas phase at the RHF/SCF/6-31G** level of theory

scholarly journals Synthesis, Characterization, Thermal Analysis and Structural Studies of New Complexes with Tetradentate Ligand

2015 ◽  
Vol 12 (2) ◽  
pp. 379-393 ◽  
Author(s):  
Baghdad Science Journal
Keyword(s):  
Metal Complexes ◽  
Bacterial Species ◽  
Free Ligand ◽  
Activation Parameters ◽  
Heat Of Formation ◽  
Spectroscopic Techniques ◽  
Tetradentate Ligand ◽  
Gram Positive Bacteria ◽  
Square Planar ◽  
And Staphylococcus Aureus

Some new complexes of 4-(5-(1,5-dimethyl-3-oxo-2-phenyl pyrazolidin-4- ylimino)-3,3-dimethyl cyclohexylideneamino) -1,5- dimethyl-2- phenyl -1H- pyrazol -3(2H) –one (L) with Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) were prepared. The ligand and its metal complexes were characterized by phisco- chemical spectroscopic techniques. The spectral data were suggested that the (L) as a neutral tetradentate ligand is coordinated with the metal ions through two nitrogen and two oxygen atoms. These studies revealed Octahedral geometries for all metal complexes, except square planar for Pd(II) complex. Moreover, the thermodynamic activation parameters, such as ?E*, ?H, ?S, ?G and K are calculated from the TGA curves using Coats –Redfern method. Hyper Chem -8 program has been used to predict structural geometries for compounds in gas phase. The heat of formation (?Hf) and bin ding energy (?Eb) at 298 °K for the free ligand and its metal complexes were calculated by PM3 method. The synthesized ligands and their metal complexes were screened for their biological activity against bacterial species, two Gram positive bacteria (Bacillus subtilis and Staphylococcus aureus) and two Gram negative bacteria (Escherichia coli and Pseudomonas aeruginosa).

On An Extension of the Use of pH-Titrations for Determination of Free Metal and Free Ligand Concentrations During Metal Complex Formation

1973 ◽  
Vol 51 (21) ◽  
pp. 3572-3576 ◽  
Author(s):  
W. A. E. McBryde
Keyword(s):  
Complex Formation ◽  
Metal Complex ◽  
Metal Complexes ◽  
Metal Concentration ◽  
Free Ligand ◽  
Ligand Concentration ◽  
Theoretical Treatment ◽  
Free Metal

A method introduced by R. Osterberg for the measurement of free ligand concentration during the formation of metal complexes has recently been extended by Sarkar and Kruck to include measurement of free metal concentration. The method is based on suitable manipulation of the data from sets of pH titrations. This paper gives a new theoretical treatment of the method and its extension, and shows how the functions developed are related to other parameters of complex formation. A special advantage of Osterberg's method as extended is its capability of being applied when protonated or deprotonated complexes form.

scholarly journals Synthesis, Characterization, Theoretical Crystal Structure, and Antibacterial Activities of Some Transition Metal Complexes of the Thiosemicarbazone (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmed A. Al-Amiery ◽  
Yasmien K. Al-Majedy ◽  
Haziem Abdulreazak ◽  
Hussain Abood
Keyword(s):  
Metal Complexes ◽  
Twist Angle ◽  
Free Ligand ◽  
Antimicrobial Properties ◽  
Antibacterial Activities ◽  
Heat Of Formation ◽  
Antibiotic Drugs ◽  
Visible Spectra ◽  
Ft Ir

Problem Statement. In Iraq like most third world countries, attempts discovered new antibiotic drugs derived from thiosemicarbazide and its metal complexes and developed the branch of applied in organic chemistry.Approach. New (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide (L) was synthesized in a good yield by the reaction of pyrrolidone with thiosemicarbazide. Co(II), Ni(II), and Cu(II) complexes of (L) were prepared and characterized by FT-IR, UV/visible spectra,1HNMR, and CHN analyses. Moreover, charge, bond length, bond angle, twist angle, heat of formation, and steric energy were calculated by using of the ChemOffice program, and the DFT calculations for the complexes were done. The free ligand and its metal complexes were testedin vitroagainst several microorganisms (Staphylococcus aurous,E. coli,Proteus vulgaris,Pseudomonas, andKlebsiella pneumoniae) to assess their antimicrobial properties.Results. The study shows that these complexes have octahedral geometry; in addition, it has high activity against tested bacteria.Conclusion/Recommendations. Based on the reported results, it may be concluded that ligand acts as bidentate, neutral ligand, coordinating through one of the nitrogen and sulfur atoms.

Synthesis, Characterization and in vitro Biological Evaluation of a New Schiff Base Derived from Drug and its Complexes with Transition Metal Ions

2018 ◽  
Vol 69 (7) ◽  
pp. 1678-1681
Author(s):  
Amina Mumtaz ◽  
Tariq Mahmud ◽  
M. R. J. Elsegood ◽  
G. W. Weaver
Keyword(s):  
Schiff Base ◽  
Transition Metal ◽  
Metal Ions ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Free Ligand ◽  
Transition Metal Ions ◽  
Biological Evaluation ◽  
Pyridoxal Hydrochloride

New series of copper (II), cobalt (II), zinc (II), nickel (II), manganese (II), iron (II) complexes of a novel Schiff base were prepared by the condensation of sulphadizine and pyridoxal hydrochloride. The ligand and metal complexes were characterized by utilizing different instrumental procedures like microanalysis, thermogravimetric examination and spectroscopy. The integrated ligand and transition metal complexes were screened against various bacteria and fungus. The studies demonstrated the enhanced activity of metal complexes against reported microbes when compared with free ligand.

Induction of Apoptosis by Nano‐Synthesized Complexes of H2L and its Cu(II) Complex in Human Hepatocellular Carcinoma Cells

2020 ◽  
Vol 20 ◽  
Author(s):  
Thoria Diab ◽  
Tarek M. Mohamed ◽  
Alaa Hamed ◽  
Mohamed Gaber
Keyword(s):  
Cell Cycle ◽  
Metal Complexes ◽  
Hepg2 Cells ◽  
Therapeutic Potential ◽  
Free Ligand ◽  
Organometallic Complexes ◽  
Phase Cell ◽  
Sod Activity ◽  
Induced Apoptosis

Background: Chemotherapy is currently the most utilized treatment for cancer. Therapeutic potential of metal complexes in cancer therapy has attracted a lot of interest. The mechanisms of action of most organometallic complexes are poorly understood. Objective: This study was designed to explore the mechanisms governing the anti-proliferative effect of the free ligand N1,N6‐bis((2‐hydroxynaphthalin‐1‐yl)methinyl)) adipohydrazone (H2L) and its complexes of Mn(II), Co(II), Ni(II) and Cu(II). Methods: Cells were exposed to H2L or its metal complexes where cell viability determined by MTT assay. Cell cycle was analysed by flow cytometry. In addition, qRT-PCR was used to monitor the expression of Bax and Bcl-2. Moreover, molecular docking was carried out to find the potentiality of Cu(II) complex as an inhibitor of Adenosine Deaminase (ADA). ADA, Superoxide Dismutase (SOD) and reduced Glutathione (GSH) levels were measured in the most affected cancer cell line. Results: The obtained results demonstrated that H2L and its Cu(II) complex exhibited a strong cytotoxic activity compared to other complexes against HepG2 cells (IC50 = 4.14±0.036μM/ml and 3.2±0.02μM/ml), respectively. Both H2L and its Cu(II) complex induced G2/M phase cell cycle arrest in HepG2 cells. Additionally, they induced apoptosis in HepG2 cells via upregulation of Bax and downregulation of Bcl-2. Interestingly, the activity of ADA was decreased by 2.8 fold in HepG2 cells treated with Cu(II) complex compared to untreated cells. An increase of SOD activity and GSH level in HepG2 cells compared to control was observed. Conclusion: The results concluded that Cu(II) complex of H2L induced apoptosis in HepG2 cells. Further studies are needed to confirm its anti-cancer effect in vivo.

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

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