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1.
Molecules ; 26(4)2021 Feb 05.
Artigo em Inglês | MEDLINE | ID: mdl-33562489

RESUMO

2,4-Dinitrophynylhydrazine and two thiocyanate ions in a (M:L1:L2) 1:2:2 molar ratio was synthesized in the complexes of Co(II) and Ni(II). The prepared compounds were identified through a C.H.N.S. analysis, conductivity measurements, powder X-ray diffraction (PXRD), the infrared spectrum, and a UV-visible spectrum analysis, in addition to the magnetic properties being measured. The measurements of the molar conductance implieda nonelectrolytic nature of compounds Co(II) and Ni(II). The magnetic susceptibility, as well as electronic spectra, represented all the metal complexesthroughoctahedral geometry, respectively. The PXRD patterns suggested that all the complexes were an orthorhombic system with unit cell parameters. The in-vitro biological activity of the ligand and the metal complexes were screened against the Gram-positive and negative pathogenic bacteria Staphylococcus aureus, Bacillus subtilis, Pseudomonas, aeruginosa and Escherichia coli, as well as the fungal species of Aspergillusniger and Candida albicans.Thus, the metal complexes showeda high efficiency of antimicrobial activity compared with the ligand. Furthermore, applications of the ligand, as well as the metal complexes, were tested for in-vitro antioxidant potential in aDPPH assay. The results showed that the activity of the metal complexes with the in-vitro antioxidant was more active than that of 2,4-dinitrophenylhydrazine(DNPH).


Assuntos
Cobalto/química , Complexos de Coordenação/síntese química , Complexos de Coordenação/farmacologia , Níquel/química , Anti-Infecciosos/síntese química , Anti-Infecciosos/química , Anti-Infecciosos/farmacologia , Antioxidantes/síntese química , Antioxidantes/química , Antioxidantes/farmacologia , Compostos de Bifenilo/química , Técnicas de Química Sintética , Complexos de Coordenação/química , Ligantes , Picratos/química
2.
Bioorg Chem ; 94: 103484, 2020 01.
Artigo em Inglês | MEDLINE | ID: mdl-31796215

RESUMO

This article briefs about the efforts taken to synthesis, characterize and develop (E)-5-methyl-2-phenyl-3-(thiophen-2-yl)-7-(thiophen-2-ylmethylene)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine and their analogs. In the two-step reaction, the first step is the synthesis of (3Z,5E)-1-methyl-3,5-bis(thiophen-2-ylmethylene)piperidin-4-one derivatives (3a-l) by stirring the mixture of 1-methylpiperidin-4-one and substituted thiophene-carbaldehydes in presence of methanol. In the second and final step, compounds 3a-l were refluxed with phenyl-hydrazine to achieve the target compounds (E)-5-methyl-2-phenyl-3-(thiophen-2-yl)-7-(thiophen-2-ylmethylene)-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridine and their analogs (5a-l) in good yield. These compounds were used to assess their inflammation regulation properties in macrophages by executing quantitative pro-inflammatory and anti-inflammatory proteins such as TNF-α, IL-1ß, IL6, and IL-10 respectively. In silico and in vitro COX-2 inhibition studies helped to understand the molecular interaction or plausible mechanism during the inflammation regulation that showed by the compounds. In the results, among the 12-member family of pyrazolo-pyridines (5a-l), 5a, 5b, 5g, and 5j were showed excellent in silico binding affinity (1-10 nM), least binding energy (-12.45 to -14.27 kcal/mol) and in vitro COX-2 inhibition (relative percentage activity maximum 96.42%). Thus, these compounds perhaps to be future anti-inflammatory drugs.


Assuntos
Anti-Inflamatórios não Esteroides/farmacologia , Inibidores de Ciclo-Oxigenase 2/farmacologia , Ciclo-Oxigenase 2/metabolismo , Citocinas/antagonistas & inibidores , Pirazóis/farmacologia , Piridinas/farmacologia , Animais , Anti-Inflamatórios não Esteroides/síntese química , Anti-Inflamatórios não Esteroides/química , Linhagem Celular , Sobrevivência Celular/efeitos dos fármacos , Inibidores de Ciclo-Oxigenase 2/síntese química , Inibidores de Ciclo-Oxigenase 2/química , Citocinas/biossíntese , Relação Dose-Resposta a Droga , Descoberta de Drogas , Humanos , Lipopolissacarídeos/antagonistas & inibidores , Lipopolissacarídeos/farmacologia , Macrófagos/efeitos dos fármacos , Macrófagos/metabolismo , Camundongos , Simulação de Acoplamento Molecular , Estrutura Molecular , Pirazóis/química , Piridinas/química , Relação Estrutura-Atividade
3.
Bioorg Chem ; 102: 104046, 2020 09.
Artigo em Inglês | MEDLINE | ID: mdl-32688115

RESUMO

A novel one-pot multicomponent reaction was performed to synthesize different imidazole and benzotriazole (BTA) isatin-based medicinally important compounds using (p-TSA·H2O) as an economical and operative acid catalyst. The yield of the products was found to be up to a maximum of 92% when using this catalyst. Antioxidant, anti-breast cancer and anti-inflammatory activities of these 13 isatin-based derivatives (named as 5a-m) were assessed. The inhibitory effects of these compounds were tested in vitro against cyclooxygenase-2 (COX-2, an enzyme responsible for inflammation) and phosphoinositide-3 kinase (PI3K, a key enzyme in breast cancer). "Among the 13 isatin-based Imidazole derivatives, five compounds (5a, 5d, 5f, 5 k and 5l) were found to exhibit anti-inflammatory as well as anti-cancer activity, which was validated using HRBC stabilization assay (to show anti-inflammatory activity) and cytotoxicity in MCF-7 (breast cancer cell line) to provide proof for anti-cancer property of the compounds". The molecular interactions between the two enzymes were probed using molecular docking. Structure-Activity Relationship (SAR) and ADMET prediction results were also useful to screen the most effective imidazole derivatives and to establish them as putative COX-2 inhibitors/anti-inflammatory drugs. These selected compounds which showed appreciable activity against COX-2 and PI3K are promising drug candidates for the treatment of breast cancer and inflammation which is often associated with breast cancer pathophysiology.


Assuntos
Anti-Inflamatórios/uso terapêutico , Antineoplásicos/uso terapêutico , Imidazóis/uso terapêutico , Inflamação/tratamento farmacológico , Isatina/síntese química , Isatina/uso terapêutico , Anti-Inflamatórios/farmacologia , Antineoplásicos/farmacologia , Desenho de Fármacos , Humanos , Imidazóis/farmacologia , Isatina/farmacologia , Simulação de Acoplamento Molecular , Estrutura Molecular , Relação Estrutura-Atividade
4.
Bioorg Med Chem Lett ; 29(11): 1308-1312, 2019 06 01.
Artigo em Inglês | MEDLINE | ID: mdl-30956014

RESUMO

A highly efficient Cu-mediated route for the synthesis of fused [1,2,3]triazolo[1,4]diazepines has been developed by azidation-cyclization of 2-bromo-N-propargylamines in a one-pot fashion. The key highlight of the present work is that the 2-bromo-N-propargylamines are prepared through the A3-reaction of cyclic amines such as isoquinoline and decarboxylative coupling of proline and pipecolinic acid with 2-bromo benzaldehyde and alkyne. As preliminary, these compounds were analyzed for their most probable bioactivity using various in silico tools. The recognized anti-neurodegenerative activity potential was assessed by molecular docking, AChE inhibition activity in erythrocytes and DPPH radical scavenging activity potentials possessed by the compounds. With a relative AChE inhibition activity of 97% (IC50 0.25 ±â€¯0.02 µM), compound 5d identified as the most active compound. Druggability of these compounds also evaluated through Lipinski's filter and other ADMET tools for the betterment of selective execution of in vitro and in vivo activities of the screened compounds cautiously.


Assuntos
Azepinas/farmacologia , Inibidores da Colinesterase/farmacologia , Cobre/química , Simulação de Acoplamento Molecular , Fármacos Neuroprotetores/farmacologia , Acetilcolinesterase/metabolismo , Azepinas/síntese química , Azepinas/química , Inibidores da Colinesterase/síntese química , Inibidores da Colinesterase/química , Relação Dose-Resposta a Droga , Humanos , Estrutura Molecular , Fármacos Neuroprotetores/síntese química , Fármacos Neuroprotetores/química , Relação Estrutura-Atividade
5.
Bioorg Chem ; 91: 103171, 2019 10.
Artigo em Inglês | MEDLINE | ID: mdl-31382059

RESUMO

The effort was taken to develop a series of benzothiazole and quinoline fused bioactive compounds obtained through a four-step synthetic route using a range of substituted acetoacetanilides. Achieved N-(benzo[d]thiazol-2-yl)-2-hydroxyquinoline-4-carboxamides (6a-l) were produced up to 96% of yield while the eco-friendly p-TSA used as a catalyst. Further, the anticancer activity of these compounds was determined using a range of cancer cell lines starting from MCF-7 (Breast cancer), HCT-116 (Colon cancer), PC-3 & LNCaP (Prostate) and SK-HEP-1 (Liver cancer). Present study compounds were also testified for antioxidant properties prior to anticancer studies since the Reactive Oxygen Species (ROS) being vital in cancer development. To determine the cell membrane stability effects of the compounds, human red blood cells (HRBC) based membrane protection assay was determined. In the results, compounds 6a-l were able to produce a dominated result values over PC3 cell lines (Prostate cancer) than the other cell lines used in this study. Since the connectivity of human germ cell alkaline phosphatase (hGC-ALP) in the development of prostate cancer is known, the most active compounds were evaluated for the hGC-ALP inhibition in order to ensure a mechanism of anticancer action of these compounds. The mode of interaction and binding affinity of these compounds was also investigated by a molecular docking study. In the results, 6d, 6i, 6k, and 6l were found with least IC50 values <0.075 µM and highest relative activity of 92%, 90%, and 96% respectively. The need for further animal model evaluation and pre-clinical studies recognized.


Assuntos
Fosfatase Alcalina/antagonistas & inibidores , Antineoplásicos/química , Antineoplásicos/farmacologia , Proliferação de Células , Descoberta de Drogas , Hidroxiquinolinas/química , Neoplasias/tratamento farmacológico , Quinolinas/química , Quinolinas/farmacologia , Ensaios de Triagem em Larga Escala , Humanos , Estrutura Molecular , Neoplasias/patologia , Transdução de Sinais , Relação Estrutura-Atividade , Células Tumorais Cultivadas
6.
Bioorg Chem ; 86: 410-419, 2019 05.
Artigo em Inglês | MEDLINE | ID: mdl-30769266

RESUMO

As the global need for drugs getting increases, the necessity of novel and effective drugs are the need of the day. Pyrazoles are one of the active molecules in novel drug discovery. The present study deals about the synthesis of precursors 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfonyl) pyrimidine-5-carbohydrazides (3a-m) from methyl-4-(4-fluorophenyl)-6-isopropyl-2-(methyl sulfonyl) pyrimidine-5-carboxylate (2) by treating with substituted acetophenone. Further, Vilsmeier-Haack reaction of compounds 3a-m at 70 °C for 8-10 hrs gave novel pyrazole carbaldehyde derivatives (4a-m) in good yield. Biological properties like antioxidant, anti-breast cancer and anti-inflammatory of newly synthesized compounds (4a-m) were determined. The enzymes Cyclooxygenase-2 and Phosphoinositide-3-Kinase are most responsible for the corresponding diseases such as inflammation and breast cancer respectively. In order to examine the interaction between these two enzymes and our synthesized compounds 4a-m, molecular docking study was carried out. From the results, few compounds of 4a-m were found to have anti-inflammatory properties by showing excellent COX-2 inhibition and HRBC membrane stabilization properties. ADMET prediction results were also valuable to screen the most effective pyrazole derivatives to establish them as future COX-2 inhibitors or anti-inflammatory drugs.


Assuntos
Anti-Inflamatórios não Esteroides/farmacologia , Antineoplásicos/farmacologia , Antioxidantes/farmacologia , Neoplasias da Mama/tratamento farmacológico , Inibidores de Ciclo-Oxigenase/farmacologia , Inflamação/tratamento farmacológico , Pirazóis/farmacologia , Anti-Inflamatórios não Esteroides/síntese química , Anti-Inflamatórios não Esteroides/química , Antineoplásicos/síntese química , Antineoplásicos/química , Antioxidantes/síntese química , Antioxidantes/química , Neoplasias da Mama/metabolismo , Neoplasias da Mama/patologia , Proliferação de Células/efeitos dos fármacos , Ciclo-Oxigenase 2/metabolismo , Inibidores de Ciclo-Oxigenase/síntese química , Inibidores de Ciclo-Oxigenase/química , Relação Dose-Resposta a Droga , Descoberta de Drogas , Ensaios de Seleção de Medicamentos Antitumorais , Feminino , Humanos , Inflamação/metabolismo , Inflamação/patologia , Simulação de Acoplamento Molecular , Estrutura Molecular , Pirazóis/síntese química , Pirazóis/química , Relação Estrutura-Atividade , Células Tumorais Cultivadas
7.
Bioorg Chem ; 86: 641-651, 2019 05.
Artigo em Inglês | MEDLINE | ID: mdl-30822721

RESUMO

Efforts were taken to synthesis and characterize 2-amino-1-methyl-1H-imidazole-4(5H)-one derivatives (4a-u) through a four-step reaction. The achieved compounds in remarkable yield have characterized through standard analytical techniques such as FTIR, LC-MS, NMR, HRMS, and elemental analysis. Present study mainly aimed to evaluate 4a-u as G protein-coupled receptors (GPCR). In the mechanism, stimulation of phosphoinositide 3-kinase (PI3K) and Akt (protein kinase B) is a general reaction activated by a series of membrane-bound receptors such as GPCR. Protease-activated receptor-1 (PAR1) is a subfamily of related GPCR, which triggered by the division of fragment of its extracellular domain. Therefore, molecular docking is done to ensure the inhibition of PAR1 and PI3Kinase. PI3Kinase is a chief enzyme in the development of breast cancer via the Akt/mTOR pathway. Thus, in vitro PI3Kinase inhibition and anti-breast cancer studies has also done to screen medicinally important compounds among (4a-u). Based on the best binding affinity, in vitro relative % activity and IC50 values, compounds 4a, 4g, 4i, 4n, and 4u were screened for further preclinical studies in animal model evaluations.


Assuntos
Antineoplásicos/farmacologia , Neoplasias da Mama/tratamento farmacológico , Descoberta de Drogas , Imidazóis/farmacologia , Fosfatidilinositol 3-Quinases/metabolismo , Inibidores de Fosfoinositídeo-3 Quinase/farmacologia , Receptores Acoplados a Proteínas G/antagonistas & inibidores , Antineoplásicos/síntese química , Antineoplásicos/química , Neoplasias da Mama/metabolismo , Neoplasias da Mama/patologia , Proliferação de Células/efeitos dos fármacos , Relação Dose-Resposta a Droga , Ensaios de Seleção de Medicamentos Antitumorais , Feminino , Humanos , Imidazóis/síntese química , Imidazóis/química , Ligantes , Células MCF-7 , Simulação de Acoplamento Molecular , Estrutura Molecular , Inibidores de Fosfoinositídeo-3 Quinase/síntese química , Inibidores de Fosfoinositídeo-3 Quinase/química , Receptores Acoplados a Proteínas G/metabolismo , Relação Estrutura-Atividade , Células Tumorais Cultivadas
8.
J Nanosci Nanotechnol ; 19(7): 4123-4128, 2019 07 01.
Artigo em Inglês | MEDLINE | ID: mdl-30764980

RESUMO

Synthesizing Coconut Shell Ash (CSA) is a kind of manufacturing the powder form ash material which can be incorporated in the composite as reinforcement. This ash material used to improve the mechanical properties of metals when added in Metal Matrix Composite's (MMC's) based preparation. The fabrication of CSA powder is the preparatory functional part, because it varies its properties based on the manufacturing method. In this work, a novel method is used to manufacture the ash powder and to study the physical and chemical properties of CSA particles. CSA particles are synthesized in open fire hearth. Physical properties such as pH, ash content, moisture content, loss on ignition, density, surface area, pore volume and pore dia were studied. Chemical characterization study is carried out for chemical composition analysis, the morphology of ash particles, percentage of various elements present and various chemical functional groups present in the samples through XRF, SEM/EDS and FTIR techniques respectively. Crystallite structures, average particle size, and thermal stability of CSA were investigated by XRD and TGA methods. The result shows that the total maximum percentage of SiO2, Al2O3 and Fe2O3 (~84%) will increase the strength of MMC's. The total percentage of Ca and K is minimum than the other CSA preparation methods, so that it will reduce the corrosion. And also produce low density ash powder (1.65 gm/cc) which will reduce the weight and density of MMC's. This CSA powder can be used in MMC where maximum strength-weight ratio and wear resistance is required.

9.
J Nanosci Nanotechnol ; 19(5): 2888-2894, 2019 05 01.
Artigo em Inglês | MEDLINE | ID: mdl-30501796

RESUMO

Semiconductor ZnO samples with two different morphologies such as nanoparticles (ZnO-NPs) and nano-sheets (ZnO-NSs) was successfully prepared by microwave heating (MHM) and modified sol-gel (SGM) method, respectively using Pedalium Murex plant extract as the bio-reducing agent. Structural, purity and morphology of the samples was examined by X-ray powder diffraction (XRD), scanning electron microscopy (SEM) with energy dispersive X-ray (EDX) analysis. Optical property analysis and band gap calculation were carried out by UV-Visible diffuse reflectance (DRS) and photoluminescence (PL) spectroscopy techniques. Kubelka-Munk method was used to measure band band gap of the samples and it shows 3.42 eV and 3.23 eV for ZnO-NPs and ZnO-NSs, respectively. The antibacterial activities of ZnO-NPs and ZnO-NSs against both gram positive (Bacillus subtilis, Staphylococcus aureus) as well as gram negative bacteria (Proteus mirabilis, Salmonella typhi) were tested by modified disc diffusion method and showed important antibacterial activity against P. mirabilis and S. typhi. The photocatalytic activity of ZnO nano-catalysts (ZnO-NPs and ZnO-NSs) for the degradation of methylene blue (MB) dye was studied under solar lighting and the results showed that the samples ZnO-NPs with smaller particle size considerable degradation of MB than ZnO-NSs.


Assuntos
Nanopartículas , Óxido de Zinco , Antibacterianos/farmacologia , Testes de Sensibilidade Microbiana , Extratos Vegetais/farmacologia , Espectroscopia de Infravermelho com Transformada de Fourier , Difração de Raios X , Óxido de Zinco/farmacologia
10.
Bioorg Chem ; 81: 468-480, 2018 12.
Artigo em Inglês | MEDLINE | ID: mdl-30243238

RESUMO

In the present study, novel 2-cyclopropyl-3-ethynyl-4-(4-fluorophenyl) quinolines (4a-l) were recognized and evaluated as G-Protein Coupled Receptor (GPCR) ligands through molecular evaluations. Thrombin mediates adhesion of mast cell, a type of cell abundantly found in connective tissue and releasing histamine and other substances during inflammatory and allergic reactions, through phosphoinositol 3-kinase pathway. With this background, as preliminary, 4a-l are resolute to be potential leads, designated from their effective phosphoinositol 3-kinase (PI3-Kinase) inhibition potentials, best-docked scores, comparative ligand efficiency, and significant structural attributes evaluated by ab initio simulations. Since thrombin is one of the main reason for various cancer invasion in association with PI3Kinase, a thrombolytic potential of the compounds also analyzed. The experimental in vitro studies confirmed the significant enhancement as PI3Kinase inhibitors and appreciable enhancement in MTT assay of breast and skin cancer cell lines. Significantly, acetophenone substituent in the quinoline scaffold could be coherent to note the significant binding affinity to all the evaluated drug targets.


Assuntos
Antineoplásicos/farmacologia , Fibrinolíticos/farmacologia , Inibidores de Fosfoinositídeo-3 Quinase , Agregação Plaquetária/efeitos dos fármacos , Quinolinas/farmacologia , Receptor PAR-1/antagonistas & inibidores , Antineoplásicos/química , Linhagem Celular Tumoral , Descoberta de Drogas , Fibrinolíticos/química , Halogenação , Humanos , Ligantes , Simulação de Acoplamento Molecular , Neoplasias/tratamento farmacológico , Neoplasias/metabolismo , Fosfatidilinositol 3-Quinases/metabolismo , Quinolinas/química , Receptor PAR-1/metabolismo , Receptores Acoplados a Proteínas G/metabolismo
11.
Bioorg Chem ; 81: 44-54, 2018 12.
Artigo em Inglês | MEDLINE | ID: mdl-30118985

RESUMO

A green and efficient straightforward tactic for the one-pot regioselective synthesis of novel 10,10-dimethyl-9,10,11,11a-tetrahydro-6H-spiro[chromeno[4,3-b]chromene-7,3'-indoline]-2',6,8 (7aH) -triones (4a-n) in one-pot modus has been established using eco-friendly p-toluenesulphonic acid as catalyst. Among the solvents that were used for synthesis, 4a-n were suitably synthesized with maximum yield (90-98%) in water. We avoided column purification and the formed by-product in the process is environmental-friendly. Hence, this reaction may consider as an astonishing piece work in this study, why because, the reaction mechanism that depends on the nature of the group attached to the isatin ring nitrogen atom. The main advantage of this protocol includes short reaction time, good yield, easy to work-up, practical simplicity, high regioselectivity and reduced pollutant, cost and avoids tedious purification. These pharmaceutically important compounds (4a-n) were recognized for their alkaline phosphatase inhibition and prostate cancer medication capabilities. The selective activity relation between alkaline phosphatase and prostate cancer was unveiled through the interaction of 4a-n to Human alkaline phosphatase (PDB ID: 1EW2).


Assuntos
Fosfatase Alcalina/antagonistas & inibidores , Antineoplásicos/farmacologia , Inibidores Enzimáticos/farmacologia , Indóis/farmacologia , Neoplasias da Próstata/tratamento farmacológico , Compostos de Espiro/farmacologia , Fosfatase Alcalina/metabolismo , Antineoplásicos/síntese química , Antineoplásicos/química , Catálise , Relação Dose-Resposta a Droga , Inibidores Enzimáticos/síntese química , Inibidores Enzimáticos/química , Humanos , Indóis/química , Masculino , Simulação de Acoplamento Molecular , Estrutura Molecular , Compostos de Espiro/química , Relação Estrutura-Atividade
12.
J Nanosci Nanotechnol ; 18(6): 3944-3953, 2018 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-29442730

RESUMO

Biodegradable polymer blend electrolyte based on ammonium based salt in variation composition consisting of PVA:PVP were prepared by using solution casting technique. The obtained films have been analyzed by various technical methods like as XRD, FT-IR, TG-DSC, SEM analysis and impedance spectroscopy. The XRD and FT-IR analysis exposed the amorphous nature and structural properties of the complex formation between PVA/PVP/NH4Br. Impedance spectroscopy analysis revealed the ionic conductivity and the dielectric properties of PVA/PVP/NH4Br polymer blend electrolyte films. The maximum ionic conductivity was determined to be 6.14 × 10-5 Scm-1 for the composition of 50%PVA: 50%PVP: 10% NH4Br with low activation energy 0.3457 eV at room temperature. Solid state battery is fabricated using highest ionic conducting polymer blend as electrolyte with the configuration Zn/ZnSO4 · 7H2O (anode) ∥ 50%PVA: 50%PVP: 10% NH4Br ∥ Mn2O3 (cathode). The observed open circuit voltage is 1.2 V and its performance has been studied.

13.
J Nanosci Nanotechnol ; 18(4): 2450-2462, 2018 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-29442914

RESUMO

The proton transfer salts of 2-aminopyrimidine with nitric acid (2APNO) and oxalic acid (2APOX) were synthesized and crystallized successfully by solvent evaporation solution growth technique. The crystal packing is stabilized through intricate three dimensional hydrogen bonded network. Both, the molecular structures were optimized with Density Functional Theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311++G(d,p) basis set. Optimized molecular parameters between the methods were compared for the cation showing appreciable agreement. The computed vibrational spectra are compared with experimental result which clearly demonstrates the strong N-H··· O vibrational behaviour. Thermal stability of the crystals were analyzed with TGA/DTA and the melting points of the salts, viz. 2APNO and 2APOX, were identified at 189.5 and 210.9 °C, respectively. The chemical hardness, electronegativity, chemical potential and electrophilicity index of the two crystals were determined by HOMO-LUMO plot. The lower band gap value obtained from the Frontier Molecular Orbital (FMO) analysis favours the possible pharmaceutical/biological activity of the salts.

14.
J Nanosci Nanotechnol ; 18(3): 1723-1729, 2018 Mar 01.
Artigo em Inglês | MEDLINE | ID: mdl-29448651

RESUMO

Calcium ion conducting polymer blend electrolyte films based on PVA/PVP complexed with CaCl2 have been prepared by solution casting technique. The structural changes of the polymer blends have been studied by X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy. XRD and FT-IR studies confirmed the complex formation of polymer blends. Electrical conductivity was calculated with impedance analyzer within the frequency range 42 Hz-1 MHz and in the temperature range 303 K-340 K. The higher electrical conductivity value of 1.704 × 10-4 Scm-1 was observed for 50PVA:50PVP:15 wt% CaCl2 concentration at room temperature. The magnitude of electrical conductivity was increased with the increase in the salt concentration as well as temperature. The electrical permittivity of the polymer films have been studied for various temperatures.

15.
J Nanosci Nanotechnol ; 18(6): 4072-4081, 2018 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-29442745

RESUMO

Spinel ZnAl2O4 nano-catalysts were synthesized by a simple, economical and eco-friendly microwave irradiation (MIM) and conventional heating methods (CHM), using metal nitrates and Okra (Abelmoschus esculentus) plant extract, which play a dual role of both oxidizing and reducing nature. Powder X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, energy dispersive X-ray (EDX) and selected area electron diffraction (SAED) pattern results were confirmed that the samples have a single-phase cubic spinel structure with high crystalline nature of ZnAl2O4. Surface morphology of the samples was revealed by high resolution scanning electron microscopy (HR-SEM) and high resolution transmission electron microscopy (HR-TEM) techniques and they are confirmed particle-like structure with grain size below 50 nm. The optical band gap (Eg) was measured using Kubelka-Munk model by UV-Vis diffuse reflectance spectroscopy (DRS) and photoluminescence (PL) and the Eg value is higher for MIM product than CHM, due to the smaller particle size of ZnAl2O4-MIM. The magnetic property of the samples was determined by vibrating sample magnetometer (VSM) and showed a superparamagnetic behavior. Spinel ZnAl2O4 nano-catalysts are magnetically recyclable and could be reused with no significant loss in catalytic activity. Both the samples were successfully tested as catalysts for the conversion of alcohols into respective carbonyl compounds using H2O2 (as oxidant) and acetonitrile (as a solvent) system. It was found that the ZnAl2O4-MIM nanocatalysts show best performance of conversion of alcohols into a carbonyl compounds than that of ZnAl2O4-CHM, due to the smaller particle size and higher surface area of ZnAl2O4-MIM samples.

16.
J Nanosci Nanotechnol ; 18(5): 3523-3531, 2018 May 01.
Artigo em Inglês | MEDLINE | ID: mdl-29442861

RESUMO

Spinel MnFe2O4 nanostructures were synthesized by simple, economical and eco-friendly microwave combustion (MCM) and conventional combustion (CCM) methods using metal nitrates and glycine used as the fuel, instead of toxic inorganic/organic catalyst, template and surfactant. Powder XRD and FT-IR, EDX and SAED results were confirmed the products have a cubic phase spinel structure. EDX and SAED results confirmed purity and high crystallinity without any other secondary phase impurities. HR-SEM and HR-TEM analysis indicate that the MCM and CCM products consist of nano- and microstructures, respectively. The optical band gap (Eg) was measured using Kubelka-Munk model and it shows higher value (2.37 eV) for MnFe2O4-MCM than MnFe2O4-CCM (2.15 eV), due to the smaller particle size of MnFe2O4-MCM. VSM results showed a superparamagnetic behavior and the magnetization (Ms) value of MnFe2O4-MCM is higher i.e., 39.68 emu/g than MnFe2O4-CCM (33.59 emu/g). It was found that the sample MnFe2O4-MCM have higher surface area than MnFe2O4-CCM, which in turn leads to the improved performance towards the photocatalytic degradation (PCD) of methylene blue (MB) and it was found that the sample MnFe2O4-MCM show higher PCD efficiency (96.48%) than MnFe2O4-CCM (84.95%). Also, MnFe2O4 show higher activity with good reusability, and eco-friendly materials for industrial and technological applications.


Assuntos
Óxido de Alumínio/química , Compostos Férricos/química , Óxido de Magnésio/química , Compostos de Manganês/química , Nanoestruturas/química , Magnetismo , Óptica e Fotônica , Espectroscopia de Infravermelho com Transformada de Fourier
17.
J Nanosci Nanotechnol ; 18(2): 1103-1109, 2018 Feb 01.
Artigo em Inglês | MEDLINE | ID: mdl-29448540

RESUMO

Polymer blend electrolytes based on magnesium ion conducting PVA-PVP-MgCl2 polymer were prepared at different compositions by solution casting techniques. The prepared films were characterised by various techniques such as XRD and FTIR. Amorphous nature and structural coordination of polymer electrolyte were confirmed by X-ray diffraction and Fourier transform infrared spectroscopy studies. The ionic conductivity of the prepared polymer electrolytes were analysed through ac impedance spectroscopy. The highest conductivity was found to be in the order of ~10-6 Scm-1 at an ambient temperature for the composition of 50PVA:50PVP:5 wt% MgCl2. Conductivity versus temperature plot was found to follow an Arrhenius nature. The dielectric behaviour and ionic transport properties of the polymer electrolytes were also analyzed.

18.
J Nanosci Nanotechnol ; 18(2): 1388-1395, 2018 Feb 01.
Artigo em Inglês | MEDLINE | ID: mdl-29448597

RESUMO

Undoped and Mn2+ doped CoAl2O4 (MnxCo1-xAl2O4; x = 0.0 to 1.0) spinel nanoparticles were successfully synthesized by a microwave heating method using glycine as the fuel. X-ray powder diffraction (XRD) was confirmed the cubic spinel structure. The average crystallite size of the samples was found to be in the range of 16.46 nm to 20.25 nm calculated by Scherrer's formula. The nano-sized particle-like morphology of the samples was confirmed by high resolution scanning electron microscopy (HR-SEM) and transmission electron microscopy (HR-TEM) analysis. Energy dispersive X-ray (EDX) results showed the pure form of spinel aluminate structure. The band gap energy (Eg) of pure CoAl2O4 was estimated to be 3.68 eV from UV-Visible diffuse reflectance spectroscopy (DRS), and the Eg values increased with increase of Mn2+ ions, due to the smaller grain size. The magnetic hysteresis (M-H) loop showed the superparamagnetic nature, and the magnetization and coercivity values increased with increasing Mn2+ ions, which was confirmed by vibrating sample magnetometer (VSM). All compositions of the nano-catalysts were tested as catalyst successfully for the conversion of benzyl alcohol into benzaldehyde and observed good catalytic activity.

19.
J Nanosci Nanotechnol ; 18(6): 3991-3999, 2018 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-29442735

RESUMO

In the present work, Poly(o-phenylenediamine) (POPD) stabilized silver nanoparticles (POPD@AgNPs) nanocomposites was synthesized by solid state oxidative polymerization method using o-phenylenediamine dihydrochloride (oPD-HCl) as monomer and silver nitrate (AgNO3) used as metal precursor as well as oxidizing agent no other external oxidizing agent was used. POPD@AgNPs nanocomposites were characterized by various instrumental techniques to confirm their size, shape and its composition. The electrocatalytic activity of POPD and POPD@AgNPs modified electrode was investigated over the oxidation of hydrazine (N2H4) and reduction of hydrogen peroxide (H2O2) using Cyclic Voltammetry (CV), Differential Pulse Voltammetry (DPV) and Chronoamperometry techniques. POPD and POPD@AgNPs were characterized using HR-TEM, FE-SEM, XRD, UV-Visible, FT-IR, Micro Raman spectroscopy and those results were confirmed their chemical purity, particle size, shape and its elemental compositions. Moreover, the DPV and chronoamperometry reveals that POPD@AgNPs is a good sensor for the electrochemical gas detection of N2H4 and H2O2 because it has good stability, easy-operation, excellent reproducibility, high sensitivity and good limit of detection when compared to with pure POPD. This system shows good stability, excellent sensitivity, response and the detection limit was obtained for the detection of N2H4 and H2O2 in trace level gases, which was lower than some of the modified electrodes.

20.
Inflammopharmacology ; 25(6): 621-631, 2017 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-28378280

RESUMO

2-(4-phenylquinoline-2-yl)phenol derivatives (4a-l) with COX-2 enzyme inhibition, analgesic, anti-inflammatory and antipyretic potentials were executed and reported. From the in vitro COX-2 enzyme inhibition assay, compounds 4 h (IC50 0.026 µM) and 4j (IC50 0.102 µM) were found as most potent COX-2 inhibitors. Consequently, to get more insight into the binding mode with COX-2, compounds 4a-l were docked into the COX-2 (PDB ID: 1CX2) active site. In the Human Red Blood Cells (HRBC) membrane stabilization assay (in vitro anti-inflammatory), compounds 4f (IC50 0.064 µM) substituted with -OH (R1) and -3Cl (R2), 4 h (IC50 0.021 µM), 4i (IC50 0.484 µg/ml) and 4j (IC50 0.092 µM) with -CHO containing alkanol and ether group at R1 and -4F, -4Br and -OMe at R2 (C2) were showed most potent anti-inflammatory activity. Eventually, acute toxicity studies revealed that 2-(4-phenylquinoline-2-yl)phenol derivatives (4a-l) are safe up to a toleration dose limit of 100 µg/kg body weight. In the Backer's yeast intraperitoneal injection test, compounds 4f, 4 h and 4j produced significant (p < 0.05) antipyretic activity at 1, 1.5, 2 and 2.5 h, whereas test compound 4j and the reference drug indomethacin showed significant antipyretic activity throughout the observation period up to 2.5 h. Promising in vivo results obtained were correlated with the standard non-steroidal anti-inflammatory drugs and the compounds 4f, 4 h, 4i, 4j, and 4 l were efficiently identified as therapeutically potent/fortune moieties as non-steroidal anti-inflammatory agents/analgesics. At the end, ulcerogenic study result ensured that the tested 2-(4-phenylquinoline-2-yl)phenol derivatives created no side-effect.


Assuntos
Analgésicos/farmacologia , Anti-Inflamatórios/farmacologia , Inibidores de Ciclo-Oxigenase 2/farmacologia , Quinolinas/farmacologia , Bibliotecas de Moléculas Pequenas/farmacologia , Animais , Carragenina/farmacologia , Ciclo-Oxigenase 2/metabolismo , Eritrócitos/efeitos dos fármacos , Feminino , Humanos , Masculino , Fenóis , Ratos , Ratos Wistar
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