scholarly journals Meloxicam and Study of Their Antimicrobial Effects against Phyto- and Human Pathogens

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1480
Author(s):  
Hazem S. Elshafie ◽  
Sadeek A. Sadeek ◽  
Wael A. Zordok ◽  
Amira A. Mohamed
Keyword(s):  
Magnetic Moment ◽  
Effective Magnetic Moment ◽  
Density Functional ◽  
Thermal Analyses ◽  
Molecular Geometry ◽  
Water Molecules ◽  
Human Pathogens ◽  
Good Thermal Stability ◽  
Coordinated Water ◽  
Antibacterial And Antifungal

Recently, the design of new biological metal-ligand complexes has gained a special interest all over the world. In this research, new series of mixed ligand complexes from meloxicam (H2mel) and glycine (Gly) were synthesized. Structures of the compounds were investigated employing elemental analyses, infrared, electronic absorption, 1H NMR, thermal analyses, effective magnetic moment and conductivity. The estimated molar conductivity of the compounds in 1 × 10−3 M DMF solution indicates the non-electrolyte existence of the examined complexes. Additionally, the effective magnetic moment values refer to the complexes found as octahedral molecular geometry. The data of the infrared spectra showed the chelation of H2mel and Gly with metal ions from amide oxygen and nitrogen of the thyizol groups of H2mel and through nitrogen of the amide group and oxygen of the carboxylic group for Gly. Thermal analyses indicated that the new complexes have good thermal stability and initially lose hydration water molecules followed by coordinated water molecules, Gly and H2mel. The kinetic parameters were calculated graphically using Coats–Redfern and Horowitz–Metzeger methods at n = 1 and n ≠ 1. The density functional theory (DFT) calculations were performed at B3LYP levels. The optimized geometry of the ligand and its complexes were obtained based on the optimized structures. The data indicated that the complexes are soft with η value in the range 0.114 to 0.086, while η = 0.140 for free H2mel. The new prepared complexes were investigated as antibacterial and antifungal agents against some phyto- and human pathogens and the minimum inhibitory concentration (MIC) data showed that complex (A) has the lowest MIC for Listeria and E. coli (10.8 µg/mL).

A Dimeric Copper(II) Complex of Oxalate and Oxamide Dioxime Ligands: Synthesis, Crystal Structure, Thermal Stability, and Magnetic Properties

2014 ◽  
Vol 69 (3) ◽  
pp. 321-326 ◽  
Author(s):  
Justin Nenwa ◽  
Patrick L. Djonwouo ◽  
Emmanuel N. Nfor ◽  
Michel M. Bélombé ◽  
Erwann Jeanneau ◽  
...  
Keyword(s):  
Layer Structure ◽  
Variable Temperature ◽  
Thermal Analyses ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Centrosymmetric Dimer ◽  
Weight Losses ◽  
Network Variable ◽  
Distorted Octahedral ◽  
Coordinated Water

The dimeric copper(II) complex [Cu(C2O4)(H2oxado)(H2O)]2 (1), where H2oxado=oxamide dioxime, has been synthesized in water and characterized by elemental and thermal analyses, IR spectroscopy, and single-crystal X-ray diffraction. Complex 1 is composed of two neutral [Cu(C2O4)(H2oxado)(H2O)] entities connected by Cu-O bonds between oxalate oxygen atoms and copper(II) ions, thereby producing a centrosymmetric dimer, with the Cu(II) centers exhibiting a strongly distorted octahedral coordination. Neighboring dimers are hydrogen-bonded through O- H···O interactions leading overall to a layer structure. Thermal analyses of complex 1 showed two significant weight losses corresponding to the coordinated water molecules, followed by the decomposition of the network. Variable-temperature (10 - 300 K) magnetic susceptibility measurements revealed very weak antiferromagnetic interactions (θ = 0:86 K from Curie-Weiss law behavior) within the dinuclear unit

Vibrational Spectroscopic Characterization and DFT Study of Palladium(II) Complexes with N-Benzyliminodiacetic Acid Derivatives

2016 ◽  
Vol 69 (11) ◽  
pp. 1285 ◽  
Author(s):  
Neven Smrečki ◽  
Igor Rončević ◽  
Zora Popović
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Infrared Spectra ◽  
Density Functional ◽  
Thermal Analyses ◽  
Iminodiacetic Acid ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Spectroscopic Characterization ◽  
Functional Theory

The reactions of N-benzyliminodiacetic acid (BnidaH2) and its para-substituted derivatives, namely N-(p-chlorobenzyl)iminodiacetic acid (p-ClBnidaH2), N-(p-nitrobenzyl)iminodiacetic acid (p-NO2BnidaH2), and N-(p-methoxybenzyl)iminodiacetic acid (p-MeOBnidaH2) with sodium tetrachloropalladate(II) were performed in aqueous solutions. Three new complexes [Pd(p-ClBnidaH)2]·2H2O (2), [Pd(p-NO2BnidaH)2]·2H2O (3), and [Pd(p-MeOBnidaH)2] (4) were prepared and characterized by infrared spectroscopy and thermogravimetric and differential thermal analyses. The molecular geometry and infrared spectra of these three complexes, together with the previously synthesized [Pd(BnidaH)2]·2H2O (1a) and [Pd(BnidaH)2] (1b) were also modelled using density functional theory calculations at the BP86/6–311+G(d,p) level of theory with SDD pseudopotentials.

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

2018 ◽  
Author(s):  
Kyle Reeves ◽  
Damien Dambournet ◽  
Christel Laberty-Robert ◽  
Rodolphe Vuilleumier ◽  
Mathieu Salanne
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Water Dissociation ◽  
Water Molecules ◽  
Chemical Doping ◽  
Charge Balance ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Properties Of Materials ◽  
Computational Comparison

Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO<sub>2</sub> with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a<br>monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1eV of the Fermi energy for various steps throughout the simulation, and we determine that the<br>variation in this representation of the density of states serves as a reasonable tool to anticipate where surfaces are most likely to be reactive. In particular, we conclude that water dissociation at the surface is the main mechanism that influences the anatase (001) surface whereas the change in<br>the density of states at the surface of the fluorinated structure is influenced primarily through the adsorption of water molecules at the surface.

A gadolinium cryptate with two coordinated water molecules

1998 ◽  
pp. 3711-3714 ◽  
Author(s):  
S. W. Annie Bligh ◽  
Michael G. B. Drew ◽  
Noreen Martin ◽  
Beatrice Maubert ◽  
Jane Nelson
Keyword(s):  
Water Molecules ◽  
Coordinated Water

scholarly journals Structure of aqueous sodium acetate solutions by X-Ray scattering and density functional theory

2020 ◽  
Vol 92 (10) ◽  
pp. 1627-1641
Author(s):  
Guangguo Wang ◽  
Yongquan Zhou ◽  
He Lin ◽  
Zhuanfang Jing ◽  
Hongyan Liu ◽  
...  
Keyword(s):  
Sodium Acetate ◽  
Density Functional ◽  
Hydration Shell ◽  
Ion Pair ◽  
Water Molecules ◽  
Sodium Acetate Solution ◽  
Acetate Solution ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

AbstractThe structure of aq. sodium acetate solution (CH3COONa, NaOAc) was studied by X-ray scattering and density function theory (DFT). For the first hydrated layer of Na+, coordination number (CN) between Na+ and O(W, I) decreases from 5.02 ± 0.85 at 0.976 mol/L to 3.62 ± 1.21 at 4.453 mol/L. The hydration of carbonyl oxygen (OC) and hydroxyl oxygen (OOC) of CH3COO− were investigated separately and the OC shows a stronger hydration bonds comparing with OOC. With concentrations increasing, the hydration shell structures of CH3COO− are not affected by the presence of large number of ions, each CH3COO− group binds about 6.23 ± 2.01 to 7.35 ± 1.73 water molecules, which indicates a relatively strong interaction between CH3COO− and water molecules. The larger uncertainty of the CN of Na+ and OC(OOC) reflects the relative looseness of Na-OC and Na-OOC ion pairs in aq. NaOAc solutions, even at the highest concentration (4.453 mol/L), suggesting the lack of contact ion pair (CIP) formation. In aq. NaOAc solutions, the so called “structure breaking” property of Na+ and CH3COO− become effective only for the second hydration sphere of bulk water. The DFT calculations of CH3COONa (H2O)n=5–7 clusters suggest that the solvent-shared ion pair (SIP) structures appear at n = 6 and become dominant at n = 7, which is well consistent with the result from X-ray scattering.

scholarly journals Entropy-driven binding of gut bacterial β-glucuronidase inhibitors ameliorates irinotecan-induced toxicity

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Hsien-Ya Lin ◽  
Chia-Yu Chen ◽  
Ting-Chien Lin ◽  
Lun-Fu Yeh ◽  
Wei-Che Hsieh ◽  
...  
Keyword(s):  
Cancer Metabolism ◽  
Glucuronic Acid ◽  
Intestinal Epithelial Cells ◽  
Primary Treatment ◽  
Water Molecules ◽  
Intestinal Epithelial ◽  
E Coli ◽  
Severe Diarrhea ◽  
Coordinated Water ◽  
Consequent Increase

AbstractIrinotecan inhibits cell proliferation and thus is used for the primary treatment of colorectal cancer. Metabolism of irinotecan involves incorporation of β-glucuronic acid to facilitate excretion. During transit of the glucuronidated product through the gastrointestinal tract, an induced upregulation of gut microbial β-glucuronidase (GUS) activity may cause severe diarrhea and thus force many patients to stop treatment. We herein report the development of uronic isofagomine (UIFG) derivatives that act as general, potent inhibitors of bacterial GUSs, especially those of Escherichia coli and Clostridium perfringens. The best inhibitor, C6-nonyl UIFG, is 23,300-fold more selective for E. coli GUS than for human GUS (Ki = 0.0045 and 105 μM, respectively). Structural evidence indicated that the loss of coordinated water molecules, with the consequent increase in entropy, contributes to the high affinity and selectivity for bacterial GUSs. The inhibitors also effectively reduced irinotecan-induced diarrhea in mice without damaging intestinal epithelial cells.

Effective magnetic moment of magnetic multicore nanoparticles

2009 ◽  
Vol 80 (9) ◽  
Author(s):  
Vincent Schaller ◽  
Göran Wahnström ◽  
Anke Sanz-Velasco ◽  
Stefan Gustafsson ◽  
Eva Olsson ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
Effective Magnetic Moment

STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OF C20 FULLERENES DOPED TRANSITION METAL ATOMS M@C20 (M = Fe, Co, Ti, V)

2010 ◽  
Vol 21 (12) ◽  
pp. 1469-1477 ◽  
Author(s):  
M. SAMAH ◽  
B. BOUGHIDEN
Keyword(s):  
Density Functional Theory ◽  
Magnetic Moment ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Magnetic Dipoles ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Semiconductor Behavior ◽  
Co Doped

Structures, binding energies, magnetic and electronic properties endohedrally doped C 20 fullerenes by metallic atoms ( Fe , Co , Ti and V ) have been obtained by pseudopotential density functional theory. All M @ C 20, except Co @ C 20, are more stable than the undoped C 20 cage. The magnetic moment values are 1 and 2μB. These values and semiconductor behavior give to these compounds interesting feature in several technological applications. Titanium doped C 20 has a same magnetic moment than the isolated Ti atom. Hybridization process in the Co doped C 20 fullerene is most strong than in other doped cages. Electrical and magnetic dipoles calculated in the iron doped C 20 are very strong compared with other clusters.

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