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1.
RSC Adv ; 14(23): 16093-16116, 2024 May 15.
Artigo em Inglês | MEDLINE | ID: mdl-38769956

RESUMO

Today, textile-based wearable electronic devices (textronics) have been developed by taking advantage of nanotechnology and textile substrates. Textile substrates offer flexibility, air permeability, breathability, and wearability, whereas, using nanomaterials offers numerous functional properties, like electrical conductivity, hydrophobicity, touch sensitivity, self-healing properties, joule heating properties, and many more. For these reasons, textronics have been extensively used in many applications. Recently, new emerging two-dimensional (2D) transition metal carbide and nitride, known as MXene, nanomaterials have been highly considered for developing textronics because the surface functional groups and hydrophilicity of MXene nanoflakes allow the facile fabrication of MXene-based textronics. In addition, MXene nanosheets possess excellent electroconductivity and mechanical properties as well as large surface area, which also give numerous opportunities to develop novel functional MXene/textile-based wearable electronic devices. Therefore, this review summarizes the recent advancements in the architectural design of MXene-based textronics, like fiber, yarn, and fabric. Regarding the fabrication of MXene/textile composites, numerous factors affect the functional properties (e.g. fabric structure, MXene size, etc.). All the crucial affecting parameters, which should be chosen carefully during the fabrication process, are critically discussed here. Next, the recent applications of MXene-based textronics in supercapacitors, thermotherapy, and sensors are elaborately delineated. Finally, the existing challenges and future scopes associated with the development of MXene-based textronics are presented.

2.
Mar Pollut Bull ; 203: 116439, 2024 May 07.
Artigo em Inglês | MEDLINE | ID: mdl-38718549

RESUMO

Saint Martin Island (SMI), the only coral island in Bangladesh, is located in the Bay of Bengal and has been identified as a marine protected area (MPA). Littering cigarette butts (CBs) waste in an ecologically sensitive environment can have numerous adverse effects. The purpose of this research is to investigate the abundance and density of CBs in SMI and to assess the pollution status using the Cigarette Butt Pollution Index (CBPI). This study is conducted based on the visual survey method in the three types of land use zones of SMI. During the peak season, the investigation was carried out from 9 a.m. to 5 p.m. in December 2023. A total of 4481 CBs item were counted, and the density ranged from 0.37 to 1.76 m-2 with an average value of 0.99 m-2 across 12 sampling campaigns. The highest density was observed at service zones, and the fishing zones had the lowest density. The calculated CBPI values revealed that 75 % of the sampling stations were in the "severe pollution" while 25 % were classified as "high pollution" status, underscoring the prevalence of hazardous CBs across most areas of SMI. To tackle these issues requires regulatory measures, public awareness initiatives, and community involvement. Effective waste management and eco-friendly product promotion can help reduce CBs pollution risks in marine protected islands.

3.
Crit Rev Anal Chem ; : 1-18, 2024 Apr 09.
Artigo em Inglês | MEDLINE | ID: mdl-38593048

RESUMO

Electrochemical sensors have been the subject of much research and development as of late, with several publications detailing new designs boasting enhanced performance metrics. That is, without a doubt, because such sensors stand out from other analytical tools thanks to their excellent analytical characteristics, low cost, and ease of use. Their progress has shown a trend toward seeking out novel useful nano structure materials. A variety of nanostructure metal oxides have been utilized in the creation of potentiometric sensors, which are the subject of this article. For screen-printed pH sensors, metal oxides have been utilized as sensing layers due to their mixed ion-electron conductivity and as paste-ion-selective electrode components and in solid-contact electrodes. Further significant uses include solid-contact layers. All the metal oxide uses mentioned are within the purview of this article. Nanoscale metal oxides have several potential uses in the potentiometry method, and this paper summarizes such uses, including hybrid materials and single-component layers. Potentiometric sensors with outstanding analytical properties can be manufactured entirely from metal oxides. These novel sensors outperform the more traditional, conventional electrodes in terms of useful characteristics. In this review, we looked at the potentiometric analytical properties of different building solutions with various nanoscale metal oxides.

4.
Chem Asian J ; : e202400220, 2024 Apr 23.
Artigo em Inglês | MEDLINE | ID: mdl-38654594

RESUMO

The advancement of a sustainable and scalable catalyst for hydrogen production is crucial for the future of the hydrogen economy. Electrochemical water splitting stands out as a promising pathway for sustainable hydrogen production. However, the development of Pt-free electrocatalysts that match the energy efficiency of Pt while remaining economical poses a significant challenge. This review addresses this challenge by highlighting latest breakthroughs in Pt-free catalysts for the hydrogen evolution reaction (HER). Specifically, we delve into the catalytic performance of various transition metal phosphides, metal carbides, metal sulphides, and metal nitrides toward HER. Our discussion emphasizes strategies for enhancing catalytic performance and explores the relationship between structural composition and the performance of different electrocatalysts. Through this comprehensive review, we aim to provide insights into the ongoing efforts to overcome barriers to scalable hydrogen production and pave the way for a sustainable hydrogen economy.

5.
Curr Med Chem ; 2024 Mar 15.
Artigo em Inglês | MEDLINE | ID: mdl-38500276

RESUMO

AIM: In this study, a neoteric and expedient oxidation method is applied for a variety of Hantzsch 1,4-dihydropyridine derivatives such as 1,4-dihydro- 2,6-dimethyl-3,5-diacetylpyridine, 3,5-bis-hydrazono--2,6-dimethyl-1,4-dihydropyridine, and 3,5-bis-thiazoly-2,6-dimethyl-1,4-dihydro pyridine. METHOD: This simple oxidation is based upon the in situ generation of nitrous acid from an aqueous sodium nitrite and acetic acid mixture and could be used to downgrade costs, sustain resources, and minimize chemical wastes. Also, a molecular modeling strategy was used to study the mechanism of action for various derivatives of bis-hydrazinylidene- thiazole as the protein Vascular Endothelial Growth Factor Receptor Tyrosine Kinase (VEGFR TK) inhibitor through evaluating their binding scores and modes compared with Sorafenib as a reference standard. RESULT: The results revealed that the interaction of hydrazinylidene and thiazole as an anticancer Tyrosine Kinase inhibitor has been improved. CONCLUSION: Additionally, the compounds exhibiting the highest activity were assessed for their potential anticancer effects against HepG-2, MCF-7, and WI-38 cells, and the outcomes demonstrated encouraging activity against cancer.

6.
ACS Omega ; 8(37): 33622-33628, 2023 Sep 19.
Artigo em Inglês | MEDLINE | ID: mdl-37780456

RESUMO

The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF3 and KOsF3 fluoride materials. In the present work, we computationally studied these materials and elaborate their varied properties comprehensively with the assistance of density functional theory-based techniques. To find the structural stability of these under-consideration materials, we employed the Birch-Murnaghan fit, while their electronic characteristics were determined with the usage of modified potential of Becke-Johnson. During the study, it became evident from the band-structure results of the KRuF3 and KOsF3 materials that both present an indirect semiconductor nature having the band gap values of 2.1 and 1.7 eV, respectively. For both the studied materials, the three essential elastic constants were determined first, which were further used to evaluate all the mechanical parameters of the studied materials. From the calculated values of Pugh's ratio and Poisson's ratio for the KRuF3 and KOsF3 materials, both were verified to procure the nature of ductility. During the study, we concluded from the results of absorption coefficient and optical conduction in the UV energy range that both the studied materials proved their ability for utilization in the numerous future optoelectronic devices.

7.
Heliyon ; 9(10): e20479, 2023 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-37800069

RESUMO

The growing usage of antibiotics and their subsequent release in water bodies have become a serious environmental concern. In this study, heterostructured photocatalysts C3N4/Nb2O5 have been synthesized using a simple hydrothermal method and applied to facilitate the degradation of the widely used antibiotic levofloxacin. The structural, morphological, and optical properties of the photocatalysts were characterized using XRD, SEM, TEM, UV-Vis and PL to establish the structure-property relationship. The type-II heterojunctions C3N4/Nb2O5 show remarkable activity under visible light irradiation, where Nb2O5 facilitates preferential adsorption of levofloxacin at the catalyst surface while C3N4 extends visible light absorption. This synergy resulted in superior catalytic performance (91%) in the optimized system, exceeding that of individual materials (Nb2O5 30% and C3N4 56%). The effect of catalyst dosage, pH, oxygen and point of zero is also investigated. The process is mainly photo-driven, and the trapping experiments reveal superoxide radicals as key species responsible for the degradation. Additionally, the adsorption behaviour, reformation of the degraded pollutant and reusability factors are evaluated to assess the practical feasibility of the photocatalytic system.

8.
ACS Omega ; 8(37): 34044-34058, 2023 Sep 19.
Artigo em Inglês | MEDLINE | ID: mdl-37744790

RESUMO

A novel set of thiazolylhydrazonothiazoles bearing an indole moiety were synthesized by subjection reactions of carbothioamide derivative and hydrazonoyl chlorides (or α-haloketones). The cytotoxicity of the synthesized compounds was evaluated against the colon carcinoma cell line (HCT-116), liver carcinoma cell line (HepG2), and breast carcinoma cell line (MDA-MB-231), and demonstrated encouraging activity. Furthermore, when representative products were assessed for toxicity against normal cells, minimal toxic effects were observed, indicating their potential safety for use in pharmacological studies. The mechanism of action of the tested products, as inhibitors of the epidermal growth factor receptor tyrosine kinase domain (EGFR TK) protein, was suggested through docking studies that assessed their binding scores and modes, in comparison to a reference standard (W19), thus endorsing their anticancer activity.

9.
Curr Org Synth ; 2023 Aug 09.
Artigo em Inglês | MEDLINE | ID: mdl-37563816

RESUMO

BACKGROUND: The emergence of drug-resistant bacteria and multidrug-resistant diseases, both of which are associated with high mortality, has posed a serious global health issue. Thiazoles and coumarins were reported as antimicrobial agents. OBJECTIVE: This research paper aims to describe the synthesis of some novel thiazole derivatives bear-ing a coumarin residue as antibacterial agents Methods: The thiazole - coumarin hybrids were synthesized starting from the condensation of 3-acetyl coumarin (1) hydrazine carbothioamide (2) or thisemicarbazide then reacting the resulting products with different p-substituted phenacyl bromides (4a-e), hydrazonoyl chlorides (8a-e), and (11). In vitro antibacterial activity was studied in this work. In addition, molecular docking studies for the new compounds have also been carried out to investigate the binding mode of actions against the target DNA gyrase B. RESULTS: Some of the newly synthesized compounds such as compounds 10b, 7, and 6b showed pronounced activities against Gram (+ve) and Gram (-ve) bacteria compared to a reference antibacterial agent. Compounds 10b, 7, and 6b exhibited the best binding affinity against the target. CONCLUSION: We could obtain a series of precious hitherto unknown thiazole derivatives with varied antibacterial activities from cheap laboratory-available starting material following rather simple environmentally friendly techniques avoiding the use of hazardous or heavy metal-containing catalysts.

10.
RSC Adv ; 13(33): 22958-22965, 2023 Jul 26.
Artigo em Inglês | MEDLINE | ID: mdl-37520091

RESUMO

The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX3 (where X is chlorine, bromine, and iodine) materials were extensively studied via first-principle density functional theory (DFT). The study reveals the half-metallic nature of the currently studied materials. For the mechanical stability of RbVX3 compounds, all three independent elastic coefficients (Cij) were determined, from which it was concluded that these materials are mechanically stable. Moreover, from the Poison and Pugh's ratios, it was found that the RbVCl3 and RbVBr3 materials have ductile nature, while RbVI3 has brittle nature upon the applied stress.

11.
RSC Adv ; 13(30): 20966-20974, 2023 Jul 07.
Artigo em Inglês | MEDLINE | ID: mdl-37448644

RESUMO

This study communicates the theoretical investigations on the cubic double perovskite compounds Cs2XCrCl6 (X = K or Na). Density functional theory (DFT) calculations were carried out using the TB-mBJ approximation. These compounds were found to be stable in the cubic perovskite structure having lattice constants in the range of 10.58-10.20. The stability of the investigated materials was assessed by the Gold-Schmidt tolerance method, which resulted in the tolerance factor values of 0.891 and 0.951 for Cs2KCrCl6 and Cs2NaCrCl6, respectively. The calculated values of the elastic constants C11, C12, and C44 of the cubic compounds studied by our research team confirm the elastic stability. The values of the formation energies were also calculated for both the compounds and were found in the range from -2.1 to -2.3. The electronic behavior of the presently investigated materials was examined by inspecting their band structures and the density of states. It was observed that both the materials have half-metallic nature. To check the suitability of the studied compounds in optical applications, we determined the real and imaginary parts of their respective dielectric functions, absorption coefficients, optical conductivities, refractive index, and reflectivity as a function of a wide range of incident photon energies up to 40 eV.

12.
Molecules ; 28(9)2023 05 04.
Artigo em Inglês | MEDLINE | ID: mdl-37175279

RESUMO

The development of new approaches for the synthesis of new bioactive heterocyclic derivatives is of the utmost importance for pharmaceutical industry. In this regard, the present study reports the green synthesis of new benzaldazine and ketazine derivatives via the condensation of various carbonyl compounds (aldehydes and ketones with the 3-(1-hydrazineylideneethyl)-1H-indole using the grinding method with one drop of acetic acid). Various spectroscopic techniques were used to identify the structures of the synthesized derivatives. Furthermore, the anticancer activities of the reported azine derivatives were evaluated against colon, hepatocellular, and breast carcinoma cell lines using the MTT technique with doxorubicin as a reference medication. The findings suggested that the synthesized derivatives exhibited potential anti-tumor activities toward different cell lines. For example, 3c, 3d, 3h, 9, and 13 exhibited interesting activity with an IC50 value of 4.27-8.15 µM towards the HCT-116 cell line as compared to doxorubicin (IC50 = 5.23 ± 0.29 µM). In addition, 3c, 3d, 3h, 9, 11, and 13 showed excellent cytotoxic activities (IC50 = 4.09-9.05 µM) towards the HePG-2 cell line compared to doxorubicin (IC50 = 4.50 ± 0.20 µM), and 3d, 3h, 9, and 13 demonstrated high potency (IC50 = 6.19-8.39 µM) towards the breast cell line (MCF-7) as compared to the reference drug (IC50 = 4.17 ± 0.20 µM). The molecular interactions between derivatives 3a-h, 7, 9, 11, 13, and the CDK-5 enzyme (PDB ID: 3IG7) were studied further using molecular docking indicating a high level of support for the experimental results. Furthermore, the drug-likeness analysis of the reported derivatives indicated that derivative 9 (binding affinity = -8.34 kcal/mol) would have a better pharmacokinetics, drug-likeness, and oral bioavailability as compared to doxorubicin (-7.04 kcal/mol). These results along with the structure-activity relationship (SAR) of the reported derivatives will pave the way for the design of additional azines bearing indole with potential anticancer activities.


Assuntos
Antineoplásicos , Humanos , Estrutura Molecular , Simulação de Acoplamento Molecular , Proliferação de Células , Relação Estrutura-Atividade , Antineoplásicos/química , Células MCF-7 , Doxorrubicina/farmacologia , Indóis/farmacologia , Ensaios de Seleção de Medicamentos Antitumorais , Relação Dose-Resposta a Droga , Linhagem Celular Tumoral
13.
ACS Omega ; 8(14): 13222-13231, 2023 Apr 11.
Artigo em Inglês | MEDLINE | ID: mdl-37065029

RESUMO

(Bi1-x La x )FeO3 (0.00 ≤ x ≤ 0.06) ceramics have been synthesized through a mixed oxide route to investigate their structural, morphological, optical, dielectric, and magnetic properties. All the samples are revealed to be in rhombohedral structures along with the R3c space group and 161 space group number. A high relative permittivity and the lowest tangent loss are observed in BLFO samples at the frequency range 1-100 MHz. The optical studies show that the excitation energy increases with the increasing La content. Moreover, the magnetization being strongly affected by crystallite size and microstrain has been investigated. The band gap energy increases with the increasing La content. The overall result of pure and doped La contents in BFO ceramics shows enhanced structural, dielectric, and optical properties.

14.
RSC Adv ; 13(9): 6199-6209, 2023 Feb 14.
Artigo em Inglês | MEDLINE | ID: mdl-36825291

RESUMO

Perovskites are a significant class of materials with diverse uses in modern technology. The structural, electronic, elastic, thermoelectric, and optical properties of RbTiCl3 and CsTiCl3 perovskites were estimated using the FP-LAPW method within the framework of density functional theory. The exchange-correlation energy of both analyzed systems was calculated using the Generalized Gradient Approximation (GGA) functional. The structures are optimized and lattice constants of 5.08 Å and 5.13 Å are found for XTiCl3 (X = Rb, Cs), respectively. The structural analysis reveals that they have cubic symmetry. Their half metallic nature was proved by their metallic nature in one spin channel and semiconducting nature in the opposing spin channel. Densities of states are calculated to predict the interaction of orbitals of distinct atoms in the compounds. From the results of optical response, it is found that these compounds show high optical absorption in the visible region of light. Moreover, thermoelectric properties of the studied materials are calculated as a function of chemical potential at different temperatures using the theory of semi-classical Boltzmann transport within BoltzTrap code. The thermoelectric response shows that the investigated compounds as p-type can be beneficial in overcoming the global warming issue.

15.
Molecules ; 27(23)2022 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-36500484

RESUMO

Organic dyes with enduring colors which are malodorous are a significant source of environmental deterioration due to their virulent effects on aquatic life and lethal carcinogenic effects on living organisms. In this study, the adsorption of methyl green (MG), a cationic dye, was achieved by using ZIF-67, which has been deemed an effective adsorbent for the removal of contaminants from wastewater. The characterization of ZIF-67 was done by FTIR, XRD, and SEM analysis. The adsorption mechanism and characteristics were investigated with the help of control batch experiments and theoretical studies. The systematical kinetic studies and isotherms were sanctioned with a pseudo-second-order model and a Langmuir model (R2 = 0.9951), confirming the chemisorption and monolayer interaction process, respectively. The maximum removal capacities of ZIF-67 for MG was 96% at pH = 11 and T = 25 °C. DFT calculations were done to predict the active sites in MG by molecular electrostatic potential (MEP). Furthermore, both Molecular dynamics and Monte Carlo simulations were also used to study the adsorption mechanism.


Assuntos
Poluentes Químicos da Água , Purificação da Água , Águas Residuárias , Verde de Metila , Cinética , Poluentes Químicos da Água/química , Água/química , Adsorção , Modelos Moleculares
16.
Molecules ; 27(19)2022 Sep 27.
Artigo em Inglês | MEDLINE | ID: mdl-36234908

RESUMO

Pyridine, 1,3,4-thiadiazole, and 1,3-thiazole derivatives have various biological activities, such as antimicrobial, analgesic, anticonvulsant, and antitubercular, as well as other anticipated biological properties, including anticancer activity. The starting 1-(3-cyano-4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-phenylthiourea (2) was prepared and reacted with various hydrazonoyl halides 3a-h, α-haloketones 5a-d, 3-chloropentane-2,4-dione 7a and ethyl 2-chloro-3-oxobutanoate 7b, which afforded the 3-aryl-5-substituted 1,3,4-thiadiazoles 4a-h, 3-phenyl-4-arylthiazoles 6a-d and the 4-methyl-3- phenyl-5-substituted thiazoles 8a,b, respectively. The structures of the synthesized products were confirmed by spectral data. All of the compounds also showed remarkable anticancer activity against the cell line of human colon carcinoma (HTC-116) as well as hepatocellular carcinoma (HepG-2) compared with the Harmine as a reference under in vitro condition. 1,3,4-Thiadiazole 4h was found to be most promising and an excellent performer against both cancer cell lines (IC50 = 2.03 ± 0.72 and 2.17 ± 0.83 µM, respectively), better than the reference drug (IC50 = 2.40 ± 0.12 and 2.54 ± 0.82 µM, respectively). In order to check the binding modes of the above thiadiazole derivatives, molecular docking studies were performed that established a binding site with EGFR TK.


Assuntos
Antineoplásicos , Tiadiazóis , Anticonvulsivantes , Antineoplásicos/química , Ensaios de Seleção de Medicamentos Antitumorais , Receptores ErbB , Harmina , Humanos , Simulação de Acoplamento Molecular , Estrutura Molecular , Feniltioureia , Piridinas/farmacologia , Relação Estrutura-Atividade , Tiadiazóis/química , Tiazóis/química
17.
Life (Basel) ; 12(9)2022 Aug 29.
Artigo em Inglês | MEDLINE | ID: mdl-36143380

RESUMO

SARS-CoV-2 and its variants, especially the Omicron variant, remain a great threat to human health. The need to discover potent compounds that may control the SARS-CoV-2 virus pandemic and the emerged mutants is rising. A set of 1,2,3-triazole and/or 1,2,4-triazole was synthesized either from benzimidazole or isatin precursors. Molecular docking studies and in vitro enzyme activity revealed that most of the investigated compounds demonstrated promising binding scores against the SARS-CoV-2 and Omicron spike proteins, in comparison to the reference drugs. In particular, compound 9 has the highest scoring affinity against the SARS-CoV-2 and Omicron spike proteins in vitro with its IC50 reaching 75.98 nM against the Omicron spike protein and 74.51 nM against the SARS-CoV-2 spike protein. The possible interaction between the synthesized triazoles and the viral spike proteins was by the prevention of the viral entry into the host cells, which led to a reduction in viral reproduction and infection. A cytopathic inhibition assay in the human airway epithelial cell line (Vero E6) infected with SARS-CoV-2 revealed the effectiveness and safety of the synthesized compound (compound 9) (EC50 and CC50 reached 80.4 and 1028.28 µg/mL, respectively, with a selectivity index of 12.78). Moreover, the antiinflammatory effect of the tested compound may pave the way to reduce the reported SARS-CoV-2-induced hyperinflammation.

18.
Polymers (Basel) ; 14(15)2022 Aug 03.
Artigo em Inglês | MEDLINE | ID: mdl-35956675

RESUMO

The viral RNA-dependent RNA polymerase (RdRp) complex is used by SARS-CoV-2 for genome replication and transcription, making RdRp an interesting target for developing the antiviral treatment. Hence the current work is concerned with the green synthesis, characterization and docking study with the RdRp enzyme of the series of novel and diverse hydrazones and pyrazoles. 4-Methyl-2-(2-(1-phenylethylidene)hydrazineyl)thiazole-5-carbohydrazide was prepared and then condensed with different carbonyl compounds (aldehydes and ketones either carbocyclic aromatic or heterocyclic) afforded the corresponding hydrazide-hydrazones. The combination of the acid hydrazide with bifunctional reagents such as acetylacetone, ß-ketoesters (ethyl acetoacetate and ethyl benzoylacetate) resulted in the formation of pyrazole derivatives. The synthesized compounds were all obtained through grinding method using drops of AcOH. Various analytical and spectral analyses were used to determine the structures of the prepared compounds. Molecular Operating Environment (MOE®) version 2014.09 was used to estimate interactions between the prepared thiazole/hydrazone hybrids and RdRp obtained from the protein data bank (PDB: 7bv2) using enzyme-ligand docking for all synthesized derivatives and Remdesivir as a reference. Docking results with the RdRp enzyme revealed that the majority of the investigated drugs bind well to the enzyme via various types of interactions in comparison with the reference drug.

19.
Molecules ; 26(10)2021 May 19.
Artigo em Inglês | MEDLINE | ID: mdl-34069646

RESUMO

A series of high temperature alkyl and alkoxy biphenyltetracarboxydiimide liquid crystals have been prepared under ball mill method using solvent-free mechanochemical approach. The thermal properties of the prepared compounds were investigated by deferential scanning calorimetry (DSC) measurements and the textures were identified by polarized optical microscope (POM). The compounds showed smectic mesomorphic behaviour. The results showed the increasing nature of transition temperature Cr-SmC with chain length with increments of the SmC mesophase range. However, the mesophase range of the SmA was decreased with the terminal chain length either for the alkyl or alkoxy terminal groups. Moreover, the DFT theoretical calculations have been conducted give a detailed projection of the structure of the prepared compounds. A conformational investigation of the biphenyl part has been studied. A deep illustration of the experimental mesomorphic behaviour has been discussed in terms of the calculated aspect ratio. A projection of the frontier molecular orbitals as well as molecular electrostatic potential has been studied to show the effect of the polarity of the terminal chains on the level and the gab of the FMOs and the distribution of electrostatic charges on the prepared molecules.

20.
Biomolecules ; 10(5)2020 05 18.
Artigo em Inglês | MEDLINE | ID: mdl-32443614

RESUMO

A new six intraperitoneal injections insulin-mimetic vanadyl(IV) compounds [(VO)(FA)(AAn)] (where n = 1-6: AA1 = isoleucine, AA2 = threonine, AA3 = proline, AA4 = phenylalanine, AA5 = lysine, and AA6 = glutamine) were synthesized by the chemical reactions between folic acid (FA), VOSO4, and amino acids (AAn) with equal molar ratio 1:1:1 in neutralized media. These complexes were characterized by elemental analysis and estimation of vanadyl(IV) metal ions. The thermal stability behavior of these complexes was studied by TG-DTG-DTA analyses. The structures of these complexes were elucidated by spectroscopic methods like infrared, electron spin resonance (ESR), and solid reflectance spectroscopes. The powder X-ray diffraction (XRD) study suggested the crystalline nature of the complexes. Magnetic moments and electronic spectra revealed the square-pyramid geometrical structure of the complexes. The conductivity results refereed that all synthesized vanadyl(IV) complexes were of a non-electrolyte behavior. The infrared spectra assignments of these complexes revealed that the FAH2 and AAn chelates act as a bidentate ligation. The chelation towards vanadyl (IV) ions existed via deprotonation of one of the carboxylic groups of FAH2 drug ligand, and so amino acids act as bidentate ligands via N-amino and O-carboxylate groups. Both scanning and transmission electron microscope (SEM and TEM) techniques were used to investigate the surface morphology. The main task of this research is the aim of designing a new insulin alternative antidiabetic drug agent. The antidiabetic efficiency of these complexes was evaluated in streptozotocin-induced diabetic male albino rats. Liver and kidney functions, insulin and blood glucose levels, lipid profile, and superoxide dismutase antioxidant (SOD) are verified identifiers for the efficiency of VO(IV)/FA/AAn system compounds as antidiabetic drug agents.


Assuntos
Materiais Biomiméticos/síntese química , Complexos de Coordenação/síntese química , Diabetes Mellitus Experimental/tratamento farmacológico , Ácido Fólico/análogos & derivados , Hipoglicemiantes/síntese química , Insulina/química , Compostos de Vanádio/química , Aminoácidos/química , Animais , Materiais Biomiméticos/farmacocinética , Materiais Biomiméticos/uso terapêutico , Complexos de Coordenação/farmacocinética , Complexos de Coordenação/uso terapêutico , Hipoglicemiantes/farmacocinética , Hipoglicemiantes/uso terapêutico , Rim/efeitos dos fármacos , Rim/metabolismo , Fígado/efeitos dos fármacos , Fígado/metabolismo , Masculino , Ratos
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