scholarly journals Hybrid Materials Based on Magnetic Iron Oxides with Benzothiazole Derivatives: A Plausible Potential Spectroscopy Probe

2021 ◽  
Vol 22 (8) ◽  
pp. 3980
Author(s):  
Silviana Corrêa ◽  
Isael Aparecido Rosa ◽  
Gustavo A. Andolpho ◽  
Letícia Cristina de Assis ◽  
Maíra dos S. Pires ◽  
...  
Keyword(s):  
Pharmaceutical Industry ◽  
Hybrid Material ◽  
Theoretical Calculations ◽  
Binding Mode ◽  
Sem Analysis ◽  
Orphan Diseases ◽  
Iron Oxyhydroxide ◽  
Benzothiazole Derivatives ◽  
Capture Mechanism ◽  
New Material

Rare diseases affect a small part of the population, and the most affected are children. Because of the low availability of patients for testing, the pharmaceutical industry cannot develop drugs for the diagnosis of many of these orphan diseases. In this sense, the use of benzothiazole compounds that are highly selective and can act as spectroscopy probes, especially the compound 2-(4′-aminophenyl)benzothiazole (ABT), has been highlighted. This article reports the design of potential contrast agents based on ABT and iron to develop a new material with an efficient mechanism to raise the relaxation rate, facilitating diagnosis. The ABT/δ-FeOOH hybrid material was prepared by grafting (N-(4’-aminophenyl) benzothiazole-2-bromoacetamide) on the surface of the iron oxyhydroxide particles. FTIR spectra confirmed the material formations of the hybrid material ABT/δ-FeOOH. SEM analysis checked the covering of nanoflakes’ surfaces in relation to the morphology of the samples. The theoretical calculations test a better binding mode of compound with iron oxyhydroxide. Theoretical findings show the radical capture mechanism in the stabilization of this new material. In this context, Fe3+ ions are an electron acceptor from the organic phase.

scholarly journals Synthesis, Structural Characterization, and Thermal Properties of the Poly(methylmethacrylate)/δ-FeOOH Hybrid Material: An Experimental and Theoretical Study

2016 ◽  
Vol 2016 ◽  
pp. 1-7 ◽  
Author(s):  
Silviana Corrêa ◽  
Lívia C. T. Lacerda ◽  
Maíra dos S. Pires ◽  
Marcus V. J. Rocha ◽  
Francisco G. E. Nogueira ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Weight Loss ◽  
Theoretical Study ◽  
Sem Analysis ◽  
Iron Oxyhydroxide ◽  
Pure Pmma ◽  
Propyl Methacrylate ◽  
Trapping Mechanism ◽  
Radical Trapping ◽  
Thermal Stability Of

Theδ-FeOOH/PMMA nanocomposites with 0.5 and 2.5 wt.% ofδ-FeOOH were prepared by grafting 3-(trimethoxysilyl)propyl methacrylate on the surface of the iron oxyhydroxide particles. The FTIR spectra of theδ-FeOOH/PMMA nanocomposites showed that the silane monomers were covalently attached to theδ-FeOOH particles. Because of the strong interaction between the PMMA andδ-FeOOH nanoparticles, the thermal stability of theδ-FeOOH/PMMA nanocomposites was improved compared to the pure PMMA. The SEM analysis conferred the size agglomerate of particles regarding the morphology of samples. The theoretical study enabled a better understanding of the interaction of the polymer with the iron oxyhydroxide. The DFT-based calculations reinforce the radical trapping mechanism of stabilization of nanocomposites; that is, Fe3+species might be able to accept electrons coming from the organic phase that decomposes via radical unzipping. The radical scavenge effect delays the weight loss of polymer.

scholarly journals Physical Parameters of the Synthesized Complex Compound of Cobalt (II) with N, N'-Bis(salicylidene)semicarbazide

2020 ◽  
Vol 21 (4) ◽  
pp. 749-755
Author(s):  
O.V. Osadchuk ◽  
V.V. Martyniuk ◽  
T.I. Sydoruk ◽  
O.O. Semenova
Keyword(s):  
Complex Compound ◽  
Theoretical Calculations ◽  
Specific Conductivity ◽  
Experimental Studies ◽  
Cylindrical Sample ◽  
Charge Carrier Concentration ◽  
Physical Parameters ◽  
Valence Electrons ◽  
New Material ◽  
Conductivity Current

A new material of strontium tetraaquad[N, N'-bis(salicylidene)semicarbazidatocobalt(II)] dihydrate (I) with the following composition: Sr[CoL'(Н2О)2]22Н2О, where H3L = N,N'-bis(salicylidene)semicarbazide was synthesized. The molar mass of the extracted and dehydrated complex compound Sr[Co (C15H14N3O5)]2 is 838.07 g/mol, and the number of valence electrons in one molecule is 256. A cylindrical sample with a mass of 0.09 g and a volume of 17.67∙10-9 m3 was utilized for experimental studies. Experimental measurements and theoretical calculations for the main physical parameters of the synthesized material were performed. Such quantities were calculated: the substance density, the molecule mass, the number of molecules in the test cylindrical sample,  the number of valence electrons, the bandgap. Dependences of specific conductivity, current density, resistance, the Hall coefficient, and charge carrier concentration on temperature were obtained.

scholarly journals A multi-functional chemosensor for highly selective ratiometric fluorescent detection of silver(I) ion and dual turn-on fluorescent and colorimetric detection of sulfide

2018 ◽  
Vol 5 (6) ◽  
pp. 180293 ◽  
Author(s):  
Ji Hye Kang ◽  
Ju Byeong Chae ◽  
Cheal Kim
Keyword(s):  
Theoretical Calculations ◽  
Colorimetric Detection ◽  
Fluorescence Emission ◽  
Binding Mode ◽  
Fluorescent Detection ◽  
Mass Spectral ◽  
H Nmr ◽  
Wide Ph Range ◽  
Ph Range ◽  
Nmr Titrations

A multi-functional chemosensor 1 as silver and sulfide detector was synthesized by the combination of octopamine and 4-dimethylaminocinnamaldehyde. Sensor 1 exhibited a ratiometric fluorescence emission for Ag + from blue to sky. The binding mode of 1 and Ag + turned out to be a 1 : 1 ratio as determined using Job plot and electrospray ionization (ESI) mass spectral analyses. The sensing mechanism of 1 with silver ion was unravelled by 1 H NMR titrations and theoretical calculations. Sensor 1 also discerned sulfide by enhancing fluorescence intensity and changing colour from yellow to colourless in aqueous solution. The sensing properties of 1 toward S 2− were investigated by using ESI-mass analysis, Job plot and 1 H NMR titrations. Moreover, 1 could be used as a detector for sulfide in a wide pH range.

Impact of Cultural Ethos and Structural Organicity on Turnover Intention: Evidence from the Indian Pharmaceutical Industry

Metamorphosis ◽  
2017 ◽  
Vol 16 (1) ◽  
pp. 33-44
Author(s):  
Jallavi Panchamia ◽  
D. M. Pestonjee
Keyword(s):  
Pharmaceutical Industry ◽  
Organizational Support ◽  
Turnover Intention ◽  
Structural Equation ◽  
Affective Commitment ◽  
Perceived Organizational Support ◽  
Sem Analysis ◽  
Survey Method ◽  
Acceptable Model ◽  
Hr Managers

The aim of the study is to examine the interrelationship among the variables such as cultural ethos, structural organicity, perceived organizational support, affective commitment, and their influence on turnover intention. We conducted the study on 509 medical representatives (MRs) of the pharmaceutical industry with survey method using well-established instruments. We checked the data for reliability, univariate, and multivariate normality assumptions. We tested the hypotheses with path analysis. Results depict significant relationships between cultural ethos and other organizational variables under the study, whereas insignificant relationship between structural organicity and perceived organizational support among MRs of the pharmaceutical industry. A study applied the structural equation modelling (SEM) analysis to develop the final research model with the acceptable model fit after the removal of the structural organicity and one cultural ethos, namely autonomy. The model might be useful to pharmaceutical companies, where high attrition persists among sales people. Moreover, the study will give premise on how organizational culture and commitment can influence employees’ perception towards the support system of an organization. The results of the study will be useful to HR managers in order to improve particular ethos to reduce the turnover intention and to increase employees’ commitment towards the organization.

scholarly journals Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases—Studies on Inhibition Mechanism and Kinetics

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2064 ◽  
Author(s):  
Philipp Klein ◽  
Fabian Barthels ◽  
Patrick Johe ◽  
Annika Wagner ◽  
Stefan Tenzer ◽  
...  
Keyword(s):  
Free Acid ◽  
Theoretical Calculations ◽  
Covalent Binding ◽  
Cysteine Proteases ◽  
Binding Mode ◽  
Benzyl Ester ◽  
Inhibition Mechanism ◽  
Reversible Inhibitors ◽  
Electron Withdrawing Group ◽  
Reversible Covalent

The facile synthesis and detailed investigation of a class of highly potent protease inhibitors based on 1,4-naphthoquinones with a dipeptidic recognition motif (HN-l-Phe-l-Leu-OR) in the 2-position and an electron-withdrawing group (EWG) in the 3-position is presented. One of the compound representatives, namely the acid with EWG = CN and with R = H proved to be a highly potent rhodesain inhibitor with nanomolar affinity. The respective benzyl ester (R = Bn) was found to be hydrolyzed by the target enzyme itself yielding the free acid. Detailed kinetic and mass spectrometry studies revealed a reversible covalent binding mode. Theoretical calculations with different density functionals (DFT) as well as wavefunction-based approaches were performed to elucidate the mode of action.

scholarly journals Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

2015 ◽  
Vol 2015 ◽  
pp. 1-6
Author(s):  
Hakan Bülbül ◽  
Yavuz Köysal ◽  
Necmi Dege ◽  
Sümeyye Gümüş ◽  
Erbil Ağar
Keyword(s):  
Crystal Structure ◽  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Sem Analysis ◽  
Monoclinic Space Group ◽  
Computational Studies ◽  
X Ray Diffraction ◽  
Ethanolic Solution ◽  
X Ray

The compound N-(1,3-dioxoisoindolin-2yl)benzamide, C15H10N2O3, was prepared by the heating of an ethanolic solution of 2-hydroxy-1H-isoindole-1,3(2H)-dione and 4-chloroaniline. The product was characterised using a combination of IR spectroscopy, SEM, and single crystal X-ray diffraction techniques. In addition to the experimental analysis, theoretical calculations were used to investigate the crystal structure in order to compare experimental and theoretical values. The X-ray diffraction analysis shows that the compound crystallises in the monoclinic space group P21/c with the geometric parameters of a=13.5324(11) Å, b=9.8982(8) Å, c=9.7080(8) Å, and β=95.425(6)°. The crystal structure is held together by a network of N-H⋯O hydrogen bonds involving the carboxamide group.

Spectral, electrochemical, and molecular docking evaluation of the interaction of the anti-hyperthyroid drug methimazole with DNA

2015 ◽  
Vol 93 (10) ◽  
pp. 1132-1139 ◽  
Author(s):  
Parisa S. Dorraji ◽  
Fahimeh Jalali
Keyword(s):  
Molecular Docking ◽  
Theoretical Calculations ◽  
Binding Mode ◽  
Experimental Methods ◽  
Hoechst 33258 ◽  
Groove Binding ◽  
Docking Method ◽  
Calf Thymus ◽  
Docking Calculations ◽  
Molecular Docking Method

The interaction of native calf thymus DNA with the anti-hyperthyroid drug methimazole was investigated by different spectroscopic (UV-Vis spectrophotometry, spectroflourimetry, and circular dichroism), electrochemical (cyclic voltammetry and chronoamperometry) methods, and molecular docking calculations. The binding constant (Kb) obtained from the spectrophotometric method was 9.67 × 103 L mol−1, comparable with that of groove binding molecules. The binding mode was further investigated by following the competition between Hoechst 33258 and methimazole for DNA grooves by spectrofluorimetry. Consistent results were obtained from all experimental methods used in this study. Finally, theoretical calculations using the molecular docking method confirmed the experimental results.

Research on Strength and Microstructure Feature of Solidified Saline Soil in Inshore with Slag Cementitious Material

2012 ◽  
Vol 174-177 ◽  
pp. 1232-1237
Author(s):  
Cheng Bin Liu
Keyword(s):  
Saline Soil ◽  
Salt Content ◽  
Sem Analysis ◽  
Cementitious Material ◽  
Engineering Properties ◽  
Test Results ◽  
Standard Case ◽  
Soil Cement ◽  
Analysis Experiment ◽  
New Material

Saline soil in inshore is a kind of special soil with poor engineering properties such as salt expansion and subsidence. The main purpose of this subject is to find a new material to solidify saline soil, so as to solve the fundamental problems that exist in the solidified saline soil at present. Through the chemical analysis, the unconfined compressive strength, SEM analysis experiment, this paper studied the strength and microstructure of solidified soil with the slag cementitious material. The test results showed that the 7th day’s strength of the test blocks which were cured in the standard case reached to 8.34MPa, the water-related stability was 1.62 times than the soil-cement when the mixing mass is 10%. The soil generated a large number of needle-bar-like crystals in the SEM graph. The research has shown that mixing slag cementitious material into the saline soil can reduce the soluble salt content of saline soil, increase water-related stability and improve the strength of the soil.

Sign in / Sign up

Export Citation Format

Share Document