scholarly journals Synthesis, Spectroscopic Studies and Biological Activities of Mixed Metal (III) Complexes of Uracil with 1, 10-Phenanthroline

2017 ◽  
Vol 14 (3) ◽  
pp. 597-610
Author(s):  
Baghdad Science Journal
Keyword(s):  
Molecular Structure ◽  
Magnetic Susceptibility ◽  
Biological Activity ◽  
Antifungal Activity ◽  
Pathogenic Bacteria ◽  
Biological Activities ◽  
Spectroscopic Studies ◽  
Mixed Metal ◽  
Ft Ir ◽  
Micro Analysis

New complexes of the [M(Ura)(Phen)(OH2)Cl2]Cl.2H2O type, where (Ura) uracil ; (Phen) 1,10-phenanthroline hydrate; M (Cr+3 , Fe+3 and La+3) were synthesized from mix ligand and characterized . These complexes have been characterized by the elemental micro analysis, spectral (FT-IR., UV-Vis, 1HNMR, 13CNMR and Mass) and magnetic susceptibility as well the molar conductive mensuration. Cr+3, Fe+3 and La+3- complexes of six–coordinated were proposed for the insulated for three metal(III) complexes for molecular formulas following into uracil property and 1,10-phenanthroline hydrate present . The proposed molecular structure for all metal (III) complexes is octahedral geometries .The biological activity was tested of metal(III) salts, ligands as well as metal(III) complexes to the pathogenic bacteria as well as the antifungal activity has been studied .

scholarly journals Interaction mechanism of aloe-emodin with trypsin: molecular structure–affinity relationship and effect on biological activities

RSC Advances ◽  
2020 ◽  
Vol 10 (35) ◽  
pp. 20862-20871
Author(s):  
Guoyan Ren ◽  
He Sun ◽  
Gen Li ◽  
Jinling Fan ◽  
Lin Du ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Biological Activities ◽  
Interaction Mechanism ◽  
Mechanism Of Interaction ◽  
Development And Utilization ◽  
Aloe Emodin

The mechanism of interaction between AE and trypsin was studied firstly. The biological activity of both decreased after the interaction. These results provide a basis for the development and utilization of AE.

scholarly journals Synthesis, Characterization and Biological Activity Study of New Compounds Tetrazole Derivatives Azo-Schiff Base

2019 ◽  
Vol 25 (103) ◽  
pp. 68-89
Author(s):  
Hiba Ibrahim Abdulla AL-Joubory ◽  
Khalid Mohamad Motny Al-janaby
Keyword(s):  
Biological Activity ◽  
Schiff Base ◽  
Pathogenic Bacteria ◽  
Diazonium Salt ◽  
Aldehyde Group ◽  
Spectroscopic Techniques ◽  
Phenyl Hydrazine ◽  
Ft Ir ◽  
New Compounds ◽  
Tetrazole Derivatives

This work included synthesis of azo dye (H1) by the reaction of diazonium salt to sulfacetamide with 4-hydroxy benzaldehyde at (0-5) oC  and synthesis of schiff base (H2-H6) through reaction substituted aromatic amine (aniline, 4-nitro aniline, 4-chloro aniline, 4-amino benzoic acid and phenyl hydrazine)  with aldehyde group in azo compound (H1) in ethanol compounds (H2-H6) and tetrazole derivatives prepared by reaction schiff base with sodium azide in ethanol compounds (H7-H11) and characterization by using spectroscopic techniques Uv/Vis, FT-IR, C.H.N. and H1-NMR of some the prepared compounds using DMSO-d6 a solvent, in addition melting point and determination a purity of TLC, and this work consists a study of biological activity for the some prepared compounds against four types of pathogenic bacteria and know to be resistant to anti biotic.

The Geometry Structure and Molecular Vibrational Property of the Zeatin

2013 ◽  
Vol 634-638 ◽  
pp. 33-36
Author(s):  
Kun Yuan ◽  
Yuan Cheng Zhu ◽  
Ling Juan Yang ◽  
Zhi Bo Wang
Keyword(s):  
Biological Activity ◽  
Density Function ◽  
Functional Groups ◽  
Plant Tissue ◽  
Biological Activities ◽  
Vibrational Property ◽  
Geometry Structure ◽  
Research Fields ◽  
Ft Ir

Zeatin belongs to the derivation of purine, and the C=C is one of the functional groups in the zeatin structure. So, there are trans- and cis- structures for the zeatin molecule. Interestingly, the trans-zeatin has biological activities, but the cis-zeatin has no obvious biological activity. The trans-zeatin is the first separated cell cytokinins from the plant tissue. And the zeatin, especially trans-zeatin has important and extensive applications in many research fields. In this study, the Geometries of the trans-zeatin and cis-zeatin were optimized by using the density function Becke, three-parameter, Lee-Yang-Parr, DFT/B3LYP/6-31G method. Additionally, FT-IR experiments were conducted for the trans-zeatin. The geometry structures and molecular vibrational property of the zeatin were simply discussed.

scholarly journals Synthesis, Characterization and Biological Analysis of Some Novel Complexes of Phenyl Thiourea Derivatives with Copper

2018 ◽  
Vol 5 (1) ◽  
pp. 182-195 ◽  
Author(s):  
Neha Mathur ◽  
Nisha Jain ◽  
A.K. Sharma
Keyword(s):  
Antifungal Activity ◽  
Copper Complexes ◽  
Biological Activities ◽  
Biological Properties ◽  
Biological Processes ◽  
The Novel ◽  
Electronic Interactions ◽  
Thiourea Derivatives ◽  
Ft Ir

Introduction: Copper is a very important metal because all forms of life require copper metals an essential micronutrient. Various biological processes, directly or indirectly are dependent on copper metal. Methods: Copper soaps are used as fungicides, bacteriosides, herbicides and insecticides. Copper complexes including heterocyclic compounds have attracted our attention in a magnificent way because of its utility in catalysis and biological functions. Their mechanism of synthesis, characterization and structural insight, are crucial for comprehending the criteria of the bonding and electronic interactions between the proximate metal center and chelating atoms. But still, there is a need to explore some of more biological properties for their wide applicability and significant usage in multiple fields because it is an untapped area with potentially tremendous value. Hence, in this paper, we report the synthesis and characterization of transition metal complex of N/S ligand by chromatographic, FT-IR, NMR, ESR, elemental analysis, conductometric and magnetic moment measurements. Results: The synthesized metal complexes namely copper palmitate with 4-nitrophenylthiourea and copper palmitate with 4-methoxyphenylthiourea were successfully investigated for biological activities against fungi Candida albicans and Trichoderma harzinum. Based on the results, we pronounced biocidal activities of the novel complexes. Conclusion: It is concluded that the activity of nitro phenylthiourea complex has greater antifungal activity than methoxy phenylthiourea complex against these test fungi. We can conclude that the antifungal activity of these complexes varies according to the nature of the groups attached to the ligands.

scholarly journals Synthesis, Characterization, and Biological Activity of Oxidovanadium(IV) Hydroxamate Complexes Supported by Density Functional Theory

2021 ◽  
Author(s):  
Sonika Sharma ◽  
Debasish Das ◽  
Biswajit Sadhu ◽  
Neeraj Sharma
Keyword(s):  
Density Functional Theory ◽  
Magnetic Susceptibility ◽  
Biological Activity ◽  
Density Functional ◽  
Pathogenic Bacteria ◽  
Free Ligand ◽  
Molecular Structures ◽  
Water Medium ◽  
Cervix Carcinoma ◽  
Functional Theory

<p>The oxidovanadium(IV) complex [VO(HL)<sub>2</sub>] (<b>1</b>) (where, HL = 4-nitrocinnamohydroxamate; 4-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub>CH=CHCONHOH) has been synthesized by the condensation reaction of VOSO<sub>4</sub>∙5H<sub>2</sub>O and potassium 4-nitrocinnamohydroxamate in methanol-water medium. The complex is characterized by elemental analysis, molar conductivity, magnetic susceptibility measurement, FTIR, UV-Vis, Electron Paramagnetic Resonance (EPR) spectral techniques and mass spectrometry. The bidentate linkage of hydroxamate ligand involving O,O-coordination through hydroxamic and carbonyl oxygen atoms has been deduced. The magnetic susceptibility, EPR and mass spectra (ESI-MS) indicate that the complex exists as monomer and a distorted square pyramidal geometry around vanadium is proposed. The electrochemical study of <b>1</b> has shown it is to be electrochemically active exhibiting VO<sup>V</sup>/VO<sup>IV</sup> quasi-reversible redox couple. The thermal study of the complex yielded VO<sub>2 </sub>as sole decomposition product. The coordination compounds <b>2 </b>and <b>3</b> have been isolated from the reaction of complex<b> 1</b> with 2-cyanopyridine (2-CNPy) and 4-aminobenzonitrile (4-CNAn) respectively and characterized by physicochemical and IR spectral study. The biological activity of <b>1-3 </b>has been studied against various pathogenic bacteria <i>E. coli, S. aureus, S. typhi, S. paratyphi, S. epidermidis, K. pneumonia </i>and fungi <i>C. albicans, B. fulva,</i> and <i>F. oxysporum</i> by minimum inhibitory concentration (MIC) method. The complexes exhibit enhanced antimicrobial activity relative to both the free ligand and vanadyl sulphate. The cytotoxicity of <b>1-3</b> has been studied on mammalian transformed cell line Hep2c, a derivative of human cervix carcinoma HeLa cells by MTT assay. <b>2</b> and <b>3 </b>exhibit higher cytotoxic activity than <b>1</b> and reveal a marked effect of the coordination of nitrogen bases. Density functional theory studies have been carried out to determine the relative free energy of formation and stable molecular structures of <b>1</b>-<b>3</b>. Time dependent density functional theory (TD-DFT) based calculation have been performed to find out the frontier molecular orbitals and to corroborate with the experimentally observed UV-Vis spectrum of <b>1</b>. Other parameters like HOMO, and LUMO energies, density of state (DOS), and global reactivity descriptors clearly support higher biological activity of <b>2</b> and <b>3</b> than <b>1</b>.</p>

The History and Development of Quantitative Structure-Activity Relationships (QSARs)

2017 ◽  
Vol 2 (2) ◽  
pp. 36-46 ◽  
Author(s):  
John C. Dearden
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Molecular Descriptors ◽  
Biological Activities ◽  
Molecular Size ◽  
Liquid Viscosity ◽  
Quantitative Structure ◽  
Structure Activity ◽  
The Subject ◽  
Quantitative Structure Activity Relationships

Following the publication of the history and development of QSAR, it became apparent that a number of matters had not been covered. This addendum is an attempt to rectify that. A very early approach (ca. 60 B.C.) by Lucretius shows that he understood how molecular size and complexity affect liquid viscosity. Comments by Kant (1724-1804) emphasized the necessity of mathematics in science. A claim that the work of von Bibra and Harless in 1847 pre-dated that of Overton and H.H. Meyer is shown not to be correct. K.H. Meyer and Gottlieb-Billroth published in 1920 what is probably the first QSAR equation. Brown, who with his co-author Fraser is credited with the first definitive recognition in 1868-9 that biological activity is a function of molecular structure, is often cited as Crum Brown; in fact, Crum was his second given name. The QSAR work of the Soviet chemist N.V. Lazarev in the 1940s was far ahead of his time, showing numerous correlations of biological activities and physicochemical properties with molecular descriptors. The subject of inverse QSAR is discussed.

scholarly journals Synthesis, Spectroscopic Studies and Antifungal Activity of 2-[(4(3-Chlorophenyl) piperazine-1-yl)methyl]-3-[8-hydroxy quinolin-5-yl]-3(H)-quinazolin-4-one Ligand and its Chelates

2010 ◽  
Vol 7 (s1) ◽  
pp. S163-S168 ◽  
Author(s):  
R. T. Vashi ◽  
C. D. Shelat ◽  
Himanshu Patel
Keyword(s):  
Antifungal Activity ◽  
Spectroscopic Studies ◽  
Metal Chelates ◽  
Octahedral Geometry ◽  
Distorted Octahedral Geometry ◽  
Tetrahedral Geometry ◽  
Transition Metal Chelates ◽  
Distorted Octahedral ◽  
Ft Ir ◽  
Physicochemical Methods

The novel ligand HL6was synthesized using anthranilic acid and it was undergo the chelating reaction with Cu(II), Ni(II), Co(II), Mn(II) and Zn(II) to prepare transition metal chelates. These chelates were characterized by physicochemical methods such as elemental analysis, conductometric studies, magnetic susceptibility, FT-IR, NMR and electronic spectra. The stoichiometry of the complexes has been found to be 1: 2 (Metal: ligand). An octahedral geometry around Co(II), Ni(II) and Mn(II), distorted octahedral geometry around Cu(II) and tetrahedral geometry around Zn(II) have been proposed. The antifungal activity of ligand and its metal chelates were conducted against various fungi.

scholarly journals Synthesis, Characterization, and Biological Activity of Oxidovanadium(IV) Hydroxamate Complexes Supported by Density Functional Theory

2021 ◽  
Author(s):  
Sonika Sharma ◽  
Debasish Das ◽  
Biswajit Sadhu ◽  
Neeraj Sharma
Keyword(s):  
Density Functional Theory ◽  
Magnetic Susceptibility ◽  
Biological Activity ◽  
Density Functional ◽  
Pathogenic Bacteria ◽  
Free Ligand ◽  
Molecular Structures ◽  
Water Medium ◽  
Cervix Carcinoma ◽  
Functional Theory

<p>The oxidovanadium(IV) complex [VO(HL)<sub>2</sub>] (<b>1</b>) (where, HL = 4-nitrocinnamohydroxamate; 4-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub>CH=CHCONHOH) has been synthesized by the condensation reaction of VOSO<sub>4</sub>∙5H<sub>2</sub>O and potassium 4-nitrocinnamohydroxamate in methanol-water medium. The complex is characterized by elemental analysis, molar conductivity, magnetic susceptibility measurement, FTIR, UV-Vis, Electron Paramagnetic Resonance (EPR) spectral techniques and mass spectrometry. The bidentate linkage of hydroxamate ligand involving O,O-coordination through hydroxamic and carbonyl oxygen atoms has been deduced. The magnetic susceptibility, EPR and mass spectra (ESI-MS) indicate that the complex exists as monomer and a distorted square pyramidal geometry around vanadium is proposed. The electrochemical study of <b>1</b> has shown it is to be electrochemically active exhibiting VO<sup>V</sup>/VO<sup>IV</sup> quasi-reversible redox couple. The thermal study of the complex yielded VO<sub>2 </sub>as sole decomposition product. The coordination compounds <b>2 </b>and <b>3</b> have been isolated from the reaction of complex<b> 1</b> with 2-cyanopyridine (2-CNPy) and 4-aminobenzonitrile (4-CNAn) respectively and characterized by physicochemical and IR spectral study. The biological activity of <b>1-3 </b>has been studied against various pathogenic bacteria <i>E. coli, S. aureus, S. typhi, S. paratyphi, S. epidermidis, K. pneumonia </i>and fungi <i>C. albicans, B. fulva,</i> and <i>F. oxysporum</i> by minimum inhibitory concentration (MIC) method. The complexes exhibit enhanced antimicrobial activity relative to both the free ligand and vanadyl sulphate. The cytotoxicity of <b>1-3</b> has been studied on mammalian transformed cell line Hep2c, a derivative of human cervix carcinoma HeLa cells by MTT assay. <b>2</b> and <b>3 </b>exhibit higher cytotoxic activity than <b>1</b> and reveal a marked effect of the coordination of nitrogen bases. Density functional theory studies have been carried out to determine the relative free energy of formation and stable molecular structures of <b>1</b>-<b>3</b>. Time dependent density functional theory (TD-DFT) based calculation have been performed to find out the frontier molecular orbitals and to corroborate with the experimentally observed UV-Vis spectrum of <b>1</b>. Other parameters like HOMO, and LUMO energies, density of state (DOS), and global reactivity descriptors clearly support higher biological activity of <b>2</b> and <b>3</b> than <b>1</b>.</p>

scholarly journals SYNTHESIS OF TRANSITION METAL ION COMPLEX OF 2- AMINOBENZOXAZOLE AND ANTIFUNGAL ACTIVITY AND ROLE IN PHARMACEUTICAL CHEMISTRY

2020 ◽  
Vol 4 (12) ◽  
pp. 60-64
Author(s):  
Indu Raj ◽  
Dr.Smt. Manjul Shrivastava
Keyword(s):  
Antifungal Activity ◽  
Metal Ion ◽  
Biological Activities ◽  
Antimicrobial Activities ◽  
Pharmaceutical Chemistry ◽  
Molar Ratio ◽  
Ligand Complex ◽  
Wide Range ◽  
Ft Ir ◽  
Derivatives Of

In view of the fact that a large number of derivatives of benzoxazole have been found toexhibit a wide variety of antimicrobial activities. Heterocyclic compounds play an importantrole in medicinal chemistry and exhibit wide range of biological activities in pharmaceuticalchemistry. Complexes of 2-aminobenzoxazole (L) with chloride of iron (II), was synthesized.The molar ratio metal: ligand in the reaction of the complex formation was 1:2. It should benoticed, that the reaction of all the metal salts yielded bis (ligand) complex of the generalformula M (L) 2(CL) 2. The complex was characterized by elemental analysis, melting point,FT-IR, 1H NMR, spectral data. The antifungal activity against different fungai, A.niger,A.flavus, Fusarium oxysporum, paecilomyces variotii, C.albicans.

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