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1.
Bioorg Med Chem Lett ; 103: 129707, 2024 May 01.
Artigo em Inglês | MEDLINE | ID: mdl-38492608

RESUMO

The design and development of novel antimicrobial agents are highly desired to combat the emergence of medication resistance against microorganisms that cause infections. A series of new pyrimidine-linked thiazolidinedione derivatives (5a-j) were synthesized, characterized, and their antimicrobial properties assessed in the current investigation. Here, novel pyrimidine-linked thiazolidinedione compounds were designed using the molecular hybridization approach. Elemental and spectral techniques were used to determine the structures of the synthesized hybrids. The majority of compounds showed encouraging antibacterial properties. Among the active compounds, 5g, 5i, and 5j showed 1.85, 1.15, and 1.38 times the activity of streptomycin against S. aureus, respectively, with MIC values of 6.4, 10.3, and 8.6 µM. With MIC values of 10.8, 21.9, and 15.4 µM, respectively, the compounds 5g, 5i, and 5j showed 2.14, 1.05, and 1.50 times the activity of linezolid against the methicillin-resistant S. aureus (MRSA) strain. Furthermore, when compared to the reference medications, compounds 5g, 5i, and 5j demonstrated broad-range antimicrobial efficacy against all tested strains of bacteria and fungus. Out of all the compounds that were investigated, compounds 5g, 5i, and 5j showed noteworthy anti-tubercular activity. 5g is the most effective, 1.59 times more effective than reference drug isoniazid. To anticipate the binding manner, the synthesized potent compounds were subjected to molecular docking into the active binding site of MRSA and the mycobacterial membrane protein large 3 (MmpL3) protein. The compounds 5g, 5i, and 5j may eventually serve as lead compounds in the search for antimicrobial and anti-TB therapeutic agents.


Assuntos
Anti-Infecciosos , Staphylococcus aureus Resistente à Meticilina , Tiazolidinedionas , Antituberculosos , Simulação de Acoplamento Molecular , Staphylococcus aureus/metabolismo , Relação Estrutura-Atividade , Anti-Infecciosos/farmacologia , Antibacterianos/química , Tiazolidinedionas/farmacologia , Pirimidinas/farmacologia , Testes de Sensibilidade Microbiana , Estrutura Molecular
2.
Environ Res ; 257: 119372, 2024 Jun 08.
Artigo em Inglês | MEDLINE | ID: mdl-38852832

RESUMO

The reduction of carbon dioxide (CO2) and nitrogen (N2) to value-added products is a substantial area of research in the fields of sustainable chemistry and renewable energy that aims at reducing greenhouse gas emissions and the production of alternative fuels and chemicals. The current work deals with the synthesis of pyrochlore-type europium stannate (Eu2Sn2O7: EuSnO), tungsten disulfide (WS2:WS), and novel EuSnO/WS heterostructure by a simple and facile co-precipitation-aided hydrothermal method. Using different methods, the morphological and structural analyses of the prepared samples were characterized. It was confirmed that a heterostructure was formed between the cubic EuSnO and the layered WS. Synthesized materials were used for photocatalytic CO2 and N2 reduction under UV and visible light. The amount of CO and CH4 evolved due to CO2 reduction is high in EuSnO/WS (CO = 104, CH4 = 64 µmol h-1 g-1) compared to pure EuSnO (CO = 36, CH4 = 70 µmol h-1 g-1) and WS (CO = 22, CH4 = 1.8 µmol h-1 g-1) under visible light. The same trend was observed even in the N2 fixation reaction under visible light, and the amount of NH4+ produced was found to be 13, 26, and 41 µmol h-1 g-1 in the presence of WS, EuSnO and EuSnO/WS, respectively. Enhanced light-driven activity towards CO2 and N2 reduction reactions in EuSnO/WS is due to the efficient charge separation through the formation of type-II heterostructure, which is in part associated with photocurrent response, photoluminescence, and electrochemical impedence spectroscopic (EIS) results. The EuSnO/WS heterostructure's exceptional stability and reusability may pique the attention of pyrochlore-based composite materials in photocatalytic energy and environmental applications.

3.
Environ Res ; 241: 117544, 2024 Jan 15.
Artigo em Inglês | MEDLINE | ID: mdl-37944689

RESUMO

This study addresses the urgent need for practical solutions to industrial water contamination. Utilizing Algerian Bentonite as an adsorbent due to its regional prevalence, we focused on the efficiency of the Bentonite/Sodium dodecylbenzene sulfonate (SDBS) matrix in Methylene Blue (MB) removal. The zero-charge point and IR spectroscopy characterized the adsorbent. Acidic pH facilitated SDBS adsorption on Bentonite, achieving equilibrium in 30 min with a pseudo-second-order model. The UPAC and Freundlich model indicated a qmax of 25.97 mg/g. SDBS adsorption was exothermic at elevated temperatures. The loaded Bentonite exhibited excellent MB adsorption (pH 3-9) with PSOM kinetics. Maximum adsorption capacity using IUPAC and GILES-recommended isotherms was qmax = 23.54 mg/g. The loaded Bentonite's specific surface area was 70.01 m2/g, and the Sips model correlated well with experimental data (R2 = 0.98). This study highlights adsorption, mainly Bentonite/SDBS matrices, as a promising approach for remediating polluted areas by efficiently capturing and removing surfactants and dyes, contributing valuable insights to address industrial water contamination challenges.


Assuntos
Bentonita , Poluentes Químicos da Água , Bentonita/química , Azul de Metileno , Águas Residuárias , Poluentes Químicos da Água/análise , Concentração de Íons de Hidrogênio , Adsorção , Cinética , Água
4.
Toxicol Appl Pharmacol ; 466: 116449, 2023 05 01.
Artigo em Inglês | MEDLINE | ID: mdl-36924898

RESUMO

Intensive and inefficient exploitation of pesticides through modernized agricultural practices has caused severe pesticide contamination problems to the environment and become a crucial problem over a few decades. Due to their highly toxic and persistent properties, they affect and get accumulated in non-target organisms, including microbes, algae, invertebrates, plants as well as humans, and cause severe issues. Considering pesticide problems as a significant issue, researchers have investigated several approaches to rectify the pesticide contamination problems. Several analyses have provided an extensive discussion on pesticide degradation but using specific technology for specific pesticides. However, in the middle of this time, cleaner techniques are essential for reducing pesticide contamination problems safely and environmentally friendly. As per the research findings, no single research finding provides concrete discussion on cleaner tactics for the remediation of contaminated sites. Therefore, in this review paper, we have critically discussed cleaner options for dealing with pesticide contamination problems as well as their advantages and disadvantages have also been reviewed. As evident from the literature, microbial remediation, phytoremediation, composting, and photocatalytic degradation methods are efficient and sustainable and can be used for treatment at a large scale in engineered systems and in situ. However, more study on the bio-integrated system is required which may be more effective than existing technologies.


Assuntos
Praguicidas , Humanos , Praguicidas/metabolismo , Agricultura , Biodegradação Ambiental , Tecnologia
5.
Cell Mol Biol (Noisy-le-grand) ; 69(3): 214-222, 2023 Mar 31.
Artigo em Inglês | MEDLINE | ID: mdl-37300666

RESUMO

The antioxidant and anti-inflammatory properties of an aqueous natural extract obtained from Rosa sempervirens leaves were assessed. The ability of the extract to scavenge DPPH, •OH, and H2O2 radicals, chelate ferrous ions, reduce ferric ions, and protect ß-carotene-linoleic acid in emulsion from peroxidation was investigated in vitro. Furthermore, the anti-inflammatory activity of the extract was evaluated by measuring the stability of the membrane of human red blood cells against different hypotonic concentrations of NaCl and heat, as well as by inhibiting the denaturation of albumin. A high total phenolic content (278.38± 11.07 mg GAE/g) and flavonoid content (34.22± 0.12 mg QE /g) were found in the extract. The extract exhibited significant scavenging activity of DPPH (IC50 6.201 ± 0.126 µg/ ml), •OH (IC50 = 894.57 ± 21.18 µg/ml), and H2O2 (IC50= 107±09.58 µg/ml) radicals, and good antioxidant activity by chelating ferrous ions (IC50 = 2499.086 ± 28.267µg/ml), reducing ferric ions (IC50=141.33±2.34 µg/ml), exhibiting total antioxidant capacity (IC50 465.65 ± 9.71 µg/ml), and protecting ß-carotene-linoleic acid against peroxidation (I% = 90.05 ± 1.65% at 1000µg/ml). R. sempervirens displayed anti-inflammatory activity in aqueous extract by inhibiting heat-induced albumin denaturation and stabilizing the membrane of human red blood cells. It was suggested from the results that R. sempervirens aqueous extract could help prevent oxidative and inflammatory processes due to its good antioxidant and anti-inflammatory properties.


Assuntos
Antioxidantes , Rosa , Humanos , Antioxidantes/química , Peróxido de Hidrogênio/química , Ácido Linoleico , beta Caroteno/análise , Extratos Vegetais/química , Folhas de Planta/química , Anti-Inflamatórios/farmacologia
6.
Environ Res ; 219: 115070, 2023 02 15.
Artigo em Inglês | MEDLINE | ID: mdl-36549497

RESUMO

In this study, nickel-loaded perovskite oxides catalysts were synthesized via the impregnation of 10%Ni on XTiO3 (X = Ce, Sr, La, Ba, Ca, and Fe) supports and employed in the catalytic steam gasification of swine manure to produce H2-rich syngas for the first time. The synthesized catalysts were characterized using BET, H2-TPR, XRD, HR-TEM, and EDX analysis. Briefly, using perovskite supports resulted in the production of ultrafine catalyst nanoparticles with a uniform dispersion of Ni particles. According to the catalytic activity test, the gas yield showed the increment as 10% Ni/LaTiO3 < 10% Ni/FeTiO3 < 10% Ni/CeTiO3 < 10% Ni/BaTiO3 < 10% Ni/SrTiO3 < 10% Ni/CaTiO3. Meanwhile, zero coke formation was achieved due to the oxygen mobility of prepared catalysts. Also, the increase in the H2 production for the applied catalysts was in the sequence as 10% Ni/CeTiO3 < 10% Ni/FeTiO3 < 10% Ni/LaTiO3 < 10% Ni/BaTiO3 < 10% Ni/SrTiO3 < 10% Ni/CaTiO3. The maximum H2 selectivity (∼48 vol%) obtained by10% Ni/CaTiO3 was probably due to the synergistic effect of Ni and Ti on enhancing the water-gas shift reaction, and Ca on creating the maximum oxygen mobility compared to other alkaline earth metals doped at the A place of perovskite. Overall, this study provides a suitable solution for enhanced H2 production through steam gasification of swine manure along with suggesting the appropriate supports to prevent Ni deactivation by lowering coke formation at the same time.


Assuntos
Coque , Vapor , Animais , Suínos , Níquel , Esterco , Óxidos , Catálise , Oxigênio
7.
Environ Res ; 216(Pt 4): 114700, 2023 01 01.
Artigo em Inglês | MEDLINE | ID: mdl-36370814

RESUMO

Globally, Methicillin-Resistant Staphylococcus aureus bacteraemia is one of the commonest bloodstream infections associated with clinical complications and high mortality. Thence, devising effective and targeted biogenic silver based strategies are in great demand. However, limited insights regarding the biosynthesis methodologies impedes the possible scale up and commercial potentials. We, hereby demonstrate the biosynthesis of Ag nanoparticles using the phytochemical agent extracted and purified from bulb extract of Urginea indica. The chemical structure of the phytochemical agent is investigated by various chromatographic and spectroscopic techniques and was found closely relatable to N-ethylacetamide. Ag nanoparticles synthesis by this agent was found to have a strong Surface Plasmon band at 402 nm. X-ray diffraction and transmission electron microscopy further validated the formation of Ag nanoparticles with face-centred cubic structure with a size range of 20-30 nm. The biogenic metal nanoparticles have shown potential antibacterial activity against S. aureus and MRSA (within a range of 10-50 µg/mL). The nanoparticles have also shown promising anti-biofim activity against the above mentioned strains. The nanoparticles were expected to induce ROS mediated bactericidal mechamism. Cell viability and in-vitro infection studies advocate noticeable biocompatibility and future clinical potential of the developed nanoparticles against Staphylococcus infections.


Assuntos
Bacteriemia , Drimia , Nanopartículas Metálicas , Staphylococcus aureus Resistente à Meticilina , Infecções Estafilocócicas , Humanos , Prata/farmacologia , Prata/química , Nanopartículas Metálicas/química , Staphylococcus aureus , Testes de Sensibilidade Microbiana , Infecções Estafilocócicas/tratamento farmacológico , Antibacterianos/farmacologia , Antibacterianos/química , Compostos Fitoquímicos/farmacologia
8.
Environ Res ; 227: 115716, 2023 06 15.
Artigo em Inglês | MEDLINE | ID: mdl-36940816

RESUMO

Polycyclic aromatic hydrocarbons (PAHs) are considered a major class of organic contaminants or pollutants, which are poisonous, mutagenic, genotoxic, and/or carcinogenic. Due to their ubiquitous occurrence and recalcitrance, PAHs-related pollution possesses significant public health and environmental concerns. Increasing the understanding of PAHs' negative impacts on ecosystems and human health has encouraged more researchers to focus on eliminating these pollutants from the environment. Nutrients available in the aqueous phase, the amount and type of microbes in the culture, and the PAHs' nature and molecular characteristics are the common factors influencing the microbial breakdown of PAHs. In recent decades, microbial community analyses, biochemical pathways, enzyme systems, gene organization, and genetic regulation related to PAH degradation have been intensively researched. Although xenobiotic-degrading microbes have a lot of potential for restoring the damaged ecosystems in a cost-effective and efficient manner, their role and strength to eliminate the refractory PAH compounds using innovative technologies are still to be explored. Recent analytical biochemistry and genetically engineered technologies have aided in improving the effectiveness of PAHs' breakdown by microorganisms, creating and developing advanced bioremediation techniques. Optimizing the key characteristics like the adsorption, bioavailability, and mass transfer of PAH boosts the microorganisms' bioremediation performance, especially in the natural aquatic water bodies. This review's primary goal is to provide an understanding of recent information about how PAHs are degraded and/or transformed in the aquatic environment by halophilic archaea, bacteria, algae, and fungi. Furthermore, the removal mechanisms of PAH in the marine/aquatic environment are discussed in terms of the recent systemic advancements in microbial degradation methodologies. The review outputs would assist in facilitating the development of new insights into PAH bioremediation.


Assuntos
Poluentes Ambientais , Hidrocarbonetos Policíclicos Aromáticos , Poluentes do Solo , Humanos , Biodegradação Ambiental , Ecossistema , Água , Poluentes Ambientais/metabolismo , Hidrocarbonetos Policíclicos Aromáticos/metabolismo , Poluentes do Solo/análise
9.
Environ Res ; 229: 115881, 2023 07 15.
Artigo em Inglês | MEDLINE | ID: mdl-37084947

RESUMO

Tanning and other leather processing methods utilize a large amount of freshwater, dyes, chemicals, and salts and produce toxic waste, raising questions regarding their environmental sensitivity and eco-friendly nature. Total suspended solids, total dissolved solids, chemical oxygen demand, and ions such as chromium, sulfate, and chloride turn tannery wastewater exceedingly toxic for any living species. Therefore, it is imperative to treat tannery effluent, and existing plants must be examined and upgraded to keep up with recent technological developments. Different conventional techniques to treat tannery wastewater have been reported based on their pollutant removal efficiencies, advantages, and disadvantages. Research on photo-assisted catalyst-enhanced deterioration has inferred that both homogeneous and heterogeneous catalysis can be established as green initiatives, the latter being more efficient at degrading organic pollutants. However, the scientific community experiences significant problems developing a feasible treatment technique owing to the long degradation times and low removal efficiency. Hence, there is a chance for an improved solution to the problem of treating tannery wastewater through the development of a hybrid technology that uses flocculation as the primary treatment, a unique integrated photo-catalyst in a precision-designed reactor as the secondary method, and finally, membrane-based tertiary treatment to recover the spent catalyst and reclaimable water. This review gives an understanding of the progressive advancement of a cutting-edge membrane-based system for the management of tanning industrial waste effluents towards the reclamation of clean water. Adaptable routes toward sludge disposal and the reviews on techno-economic assessments have been shown in detail, strengthening the scale-up confidence for implementing such innovative hybrid systems.


Assuntos
Poluentes Ambientais , Poluentes Químicos da Água , Águas Residuárias , Curtume , Água , Resíduos Industriais/análise , Eliminação de Resíduos Líquidos/métodos , Poluentes Químicos da Água/análise
10.
Molecules ; 28(14)2023 Jul 18.
Artigo em Inglês | MEDLINE | ID: mdl-37513362

RESUMO

Heterocyclic compounds are significant lead drug candidates based on their various structure-activity relationships (SAR), and their use in pharmaceutics is constantly developing. Benzimidazole (BnZ) is synthesized by a condensation reaction between benzene and imidazole. The BnZ structure consists of two nitrogen atoms embedded in a five-membered imide ring which is fused with a benzene ring. This review examines the conventional and green synthesis of metallic and non-metallic BnZ and their derivatives, which have several potential SARs, along with a wide range of pharmacological properties, including anti-cancer, anti-inflammatory, anti-microbial, anti-tubercular, and anti-protozoal properties. These compounds have been proven by pharmacological investigations to be efficient against different strains of microbes. Therefore, in this review, the structural variations of BnZ are listed along with various applications, predominantly related to their biological activities.


Assuntos
Anti-Infecciosos , Anti-Inflamatórios , Benzimidazóis , Benzimidazóis/síntese química , Benzimidazóis/química , Benzimidazóis/farmacologia , Relação Estrutura-Atividade , Benzeno/química , Imidazóis/química , Anti-Inflamatórios/síntese química , Anti-Inflamatórios/química , Anti-Inflamatórios/farmacologia , Catálise , Metais/química
11.
Bioorg Med Chem Lett ; 77: 129042, 2022 12 01.
Artigo em Inglês | MEDLINE | ID: mdl-36332884

RESUMO

Triazine-linked triazole compounds (4a-j) were designed, synthesized, and then examined for their anticonvulsant abilities. Compounds 4e, 4f, 4g, 4i, and 4j displayed significant anticonvulsant activity in both maximum electroshock seizure (MES) and pentylenetetrazole (PTZ) induced seizure during the preliminary screening. The phase II anticonvulsant activity statistics revealed that compounds 4e, 4f, 4g, 4i, and 4j demonstrated excellent activity as compared to the conventional drugs methaqualone and valproate, supporting the potential of these triazine-linked triazole analogues as novel anticonvulsant agents. To take use of the findings, computational parameters including docking analysis and drug-likeness prediction were carried out. Molecular modelling studies supported the essential pharmacophoric information that the structure activity relationship offered. The triazine-linked triazole analogues that were investigated might be viewed as helpful models for future research and derivatization.


Assuntos
Anticonvulsivantes , Triazinas , Humanos , Anticonvulsivantes/farmacologia , Anticonvulsivantes/uso terapêutico , Anticonvulsivantes/química , Simulação de Acoplamento Molecular , Triazinas/farmacologia , Pentilenotetrazol , Convulsões/induzido quimicamente , Convulsões/tratamento farmacológico , Eletrochoque , Triazóis , Relação Estrutura-Atividade , Estrutura Molecular
12.
Environ Res ; 213: 113599, 2022 10.
Artigo em Inglês | MEDLINE | ID: mdl-35679906

RESUMO

Polycyclic aromatic hydrocarbons (PAHs) are known as a hazardous group of pollutants in the soil which causes many challenges to the environment. In this study, the potential of biochar (BC), as a carbonaceous material, is evaluated for the immobilization of PAHs in soils. For this purpose, various bonding mechanisms of BC and PAHs, and the strength of bonds are firstly described. Also, the effect of impressive criteria including BC physicochemical properties (such as surface area, porosity, particle size, polarity, aromaticity, functional group, etc., which are mostly the function of pyrolysis temperature), number of rings in PAHs, incubation time, and soil properties, on the extent and rate of PAHs immobilization by BC are explained. Then, the utilization of BC in collaboration with biological tools which simplifies further dissipation of PAHs in the soil is described considering detailed interactions among BC, microbes, and plants in the soil matrix. The co-effect of BC and biological remediation has been authenticated by previous studies. Moreover, recent technologies and challenges related to the application of BC in soil remediation are explained. The implementation of a combined BC-biological remediation method would provide excellent prospects for PAHs-contaminated soils.


Assuntos
Hidrocarbonetos Policíclicos Aromáticos , Poluentes do Solo , Biodegradação Ambiental , Carvão Vegetal/química , Hidrocarbonetos Policíclicos Aromáticos/análise , Solo/química , Poluentes do Solo/análise
13.
Environ Res ; 214(Pt 1): 113830, 2022 11.
Artigo em Inglês | MEDLINE | ID: mdl-35820655

RESUMO

Soil contaminated with diesel fuel is a hazard to the environment and people; therefore, it needs to be remediated. Soil washing enhanced with Tween 80 (TW80), non-toxic and non-ionic surfactant, can effectively remove diesel from contaminated soils. In this study, the effects of 0.01%, 0.1%, 0.5%, 1%, and 1.5% (v/v) [TW80] concentrations; 0%, 5%, and 15% (w/w) bentonite; and variation in pH on washing efficiency were examined in a batch test. The prepared samples were physiochemically characterized on the basis of particle size, zeta potential, cation exchange capacity (CEC), scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) analysis. When the bentonite content in soil was 5% or 15%, 1.5% [TW80] solution exhibited the highest washing efficiency. The diesel removal efficiencies in soil with 0% bentonite were slightly higher than those in soils with 5% and 15% bentonite because of the increase in adsorption sites by bentonite; consequently, diesel could not be easily washed out. The extracted n-alkanes showed that the percentage of carbon number 20 was higher than that of the other even-numbered carbons in the retained washed samples analyzed by gas chromatography-mass spectrometry (GC-MS). In all the washing tests, the diesel removal efficiencies in soil with 15% bentonite and 0.1% [TW80] were lower than those in soil with 15% bentonite and water because of adsorption. The bentonite samples washed with TW80 have different morphologies, with a voluminous structure composed of the fusion of all layered structures, as supported by SEM results. Changes in the diesel content and residual TW80 content in the soil before and after washing were shown by the carbon content in the EDS results. The mechanism of the washing effect was investigated by CEC and zeta potential measurements. This study may aid in selecting appropriate conditions for improving washing efficiencies in future field applications.


Assuntos
Polissorbatos , Poluentes do Solo , Bentonita , Carbono , Humanos , Concentração de Íons de Hidrogênio , Solo , Tensoativos
14.
Environ Res ; 215(Pt 2): 114314, 2022 12.
Artigo em Inglês | MEDLINE | ID: mdl-36116497

RESUMO

Nanoparticles are inevitable byproducts of modern industry. However, the environmental impacts arising from industrial applications of nanoparticles are largely under-reported. This study evaluated the ecotoxicological effects of aluminum oxide nanoparticles (Al2O3NP) and its influence on sulfacetamide (SA) biodegradation by a freshwater microalga, Scenedesmus obliquus. Although Al2O3NP showed limited toxicity effect on S. obliquus, we observed the toxicity attenuation aspect of Al2O3NP in a mixture of sulfacetamide on microalgae. The addition of 100 mg L-1 of Al2O3NP and 1 mg L-1 of SA reduced total chlorophyll by 23.3% and carotenoids by 21.6% in microalgal compared to control. The gene expression study demonstrated that ATPF0C, Lhcb1, HydA, and psbA genes responsible for ATP synthesis and the photosynthetic system were significantly downregulated, while the Tas gene, which plays a major role in biodegradation of organic xenobiotic chemicals, was significantly upregulated at 1 and 100 mg L-1 of Al2O3NP. The S. obliquus removed 16.8% of SA at 15 mg L-1 in 14 days. However, the removal was slightly enhanced (18.8%) at same concentration of SA in the presence of 50 mg L-1 Al2O3NP. This result proves the stability of sulfacetamide biodegradation capacity of S. obliquus in the presence of Al2O3NP co-contamination. The metabolic analysis showed that SA was degraded into simpler byproducts such as sulfacarbamide, sulfaguanidine, sulfanilamide, 4-(methyl sulfonyl)aniline, and N-hydroxy-benzenamine which have lower ecotoxicity than SA, demonstrating that the ecotoxicity of sulfacetamide has significantly decreased after the microalgal degradation, suggesting the environmental feasibility of microalgae-mediated wastewater technology. This study provides a deeper understanding of the impact of nanoparticles such as Al2O3NP on aquatic ecosystems.


Assuntos
Microalgas , Nanopartículas , Scenedesmus , Trifosfato de Adenosina/metabolismo , Trifosfato de Adenosina/farmacologia , Óxido de Alumínio/toxicidade , Carotenoides/metabolismo , Carotenoides/farmacologia , Clorofila/metabolismo , Clorofila/farmacologia , Ecossistema , Água Doce , Nanopartículas/toxicidade , Scenedesmus/metabolismo , Sulfacetamida/metabolismo , Sulfacetamida/farmacologia , Sulfaguanidina/metabolismo , Sulfaguanidina/farmacologia , Águas Residuárias , Xenobióticos/metabolismo
15.
Mar Drugs ; 20(9)2022 Sep 19.
Artigo em Inglês | MEDLINE | ID: mdl-36135775

RESUMO

SARS-CoV-2 is the causative agent of the COVID-19 pandemic. This in silico study aimed to elucidate therapeutic efficacies against SARS-CoV-2 of phyco-compounds from the seaweed, Ulva fasciata. Twelve phyco-compounds were isolated and toxicity was analyzed by VEGA QSAR. Five compounds were found to be nonmutagenic, noncarcinogenic and nontoxic. Moreover, antiviral activity was evaluated by PASS. Binding affinities of five of these therapeutic compounds were predicted to possess probable biological activity. Fifteen SARS-CoV-2 target proteins were analyzed by the AutoDock Vina program for molecular docking binding energy analysis and the 6Y84 protein was determined to possess optimal binding affinities. The Desmond program from Schrödinger's suite was used to study high performance molecular dynamic simulation properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol-6Y84 for better drug evaluation. The ligand with 6Y84 had stronger binding affinities (-5.9 kcal/mol) over two standard drugs, Chloroquine (-5.6 kcal/mol) and Interferon α-2b (-3.8 kcal/mol). Swiss ADME calculated physicochemical/lipophilicity/water solubility/pharmacokinetic properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol, showing that this therapeutic agent may be effective against SARS-CoV-2.


Assuntos
Antivirais , SARS-CoV-2 , Ulva , Antivirais/química , Antivirais/farmacologia , Cloroquina , Álcoois Graxos/química , Álcoois Graxos/farmacologia , Humanos , Interferon-alfa , Ligantes , Simulação de Acoplamento Molecular , Simulação de Dinâmica Molecular , Inibidores de Proteases/química , SARS-CoV-2/efeitos dos fármacos , Terpenos/química , Terpenos/farmacologia , Ulva/química , Tratamento Farmacológico da COVID-19
16.
Arch Pharm (Weinheim) ; 355(5): e2100443, 2022 May.
Artigo em Inglês | MEDLINE | ID: mdl-35137966

RESUMO

A new protocol for the N-alkylation of amines with alcohols for the synthesis of tertiary amines in the presence of MnCl2 as a catalyst, under microwave conditions, is described. The advantages of this protocol include stable reaction profiles, a wide substrate variety, excellent yields, low cost, high yields, and easy workup conditions. The anticancer efficacy of all the synthesized compounds was tested in vitro against various cancer cell lines, such as MCF-7, MDA-MB-231 (human breast), HT-29, HCT 116 (colon cancer), A549 (human lung carcinoma), and Vero cells. Among the screened compounds, 3e, 3h, and 3i demonstrated potent anticancer activity, with compound 3h surpassing the reference drug cisplatin against A549, MCF7, MDA-MB-231, and HCT116 cancer cells. The introduction of an electron-withdrawing group on the phenyl ring resulted in increased anticancer activity. The most potent compounds, 3e, 3h, and 3i, were tested against VEGFR-2, HER2, and EGFR in multikinase inhibition assays, with compounds 3h and 3i showing improved potency against the HER2 kinase. The compounds formed two H-bonds with amino acids, indicating that they had a high affinity for the target HER2 kinase (PDB ID: 3RCD), according to the docking analysis. The absorption, distribution, metabolism, excretion, and toxicity properties of the optimized analogs were also assessed in vitro, enabling the discovery of promising anticancer agents. Finally, the B3LYP level was used to measure density functional theory geometry optimization and the related quantum parameters for the active compounds.


Assuntos
Aminas , Antineoplásicos , Álcoois/farmacologia , Alquilação , Aminas/farmacologia , Animais , Catálise , Linhagem Celular Tumoral , Proliferação de Células , Chlorocebus aethiops , Ensaios de Seleção de Medicamentos Antitumorais , Humanos , Micro-Ondas , Simulação de Acoplamento Molecular , Relação Estrutura-Atividade , Células Vero
17.
Int J Mol Sci ; 23(5)2022 Mar 04.
Artigo em Inglês | MEDLINE | ID: mdl-35269972

RESUMO

Density functional theory (DFT), time-dependent density functional theory (TDDFT), quantum theory of atoms in molecules (QTAIM), and extended transition state natural orbitals for chemical valence (ETS-NOCV) have all been used to investigate the physicochemical and biological properties of curcumin and three complexes, i.e., Cur-M (M = Ni, Cu, and Mg). Based on DFT calculations, the enolic form (Cur-Enol) is more stable than the anti-diketone form (Cur-Anti diketone) favored for complexation. This enolic form stability was explained by the presence of three intramolecular hydrogen bonds according to the QTAIM analysis. Furthermore, the ETS-NOCV technique revealed that the enolic form had more significant antioxidant activity compared with the anti-diketone form. The calculations from the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) showed that the dimethyl sulfoxide (DMSO) solvent could dissolve all the curcumin tautomers Cur-Enol, Cur-Anti-diketone and Cur-Cu, Cur-Mg, and Cur-Ni complexes in contrast to benzene, acetone, octanol, ethanol, methanol, and water. Furthermore, except for Cur-Mg, which had a relatively low solubility (14 g/L), all complexes were insoluble in water. Cur-Anti-diketone was considerably more soluble than Cur-Enol in the examined solvents.


Assuntos
Curcumina , Curcumina/química , Curcumina/farmacologia , Cetonas , Teoria Quântica , Solubilidade , Solventes/química , Água
18.
J Environ Manage ; 314: 115031, 2022 Jul 15.
Artigo em Inglês | MEDLINE | ID: mdl-35468431

RESUMO

The adaptability and biofuel production potential of two strains of microalgae isolated and cultivated in livestock wastewater effluent (LWE) with acid mine drainage (AMD) were investigated. The isolated strains of microalgae from samples obtained from LWE and AMD, two microalgal strains (Nephroselmis sp. KGE2 and Autodesmus obliquus KGE17) were selected based on their growth rate and lipid productivity. The dry cell weight of Nephroselmis sp. KGE2 and Autodesmus obliquus KGE17 after 20 days of cultivation in AMD increased from 0.05 to 0.59 g/L and from 0.05 to 0.55 g/L, respectively. These findings revealed a significant accumulation of fatty acids with increasing AMD content. Nephroselmis sp. KGE2 in LWE with 5% AMD demonstrated a higher growth rate (0.59 ± 0.03 g/L) and fatty acid production (401.5 ± 47.3 mg/L) than Autodesmus obliquus KGE17 with 5% AMD. Additionally, Nephroselmis sp. KGE2 had C16-C18 fatty acid content (92.4%) in LWE with AMD. Biodiesel produced from Nephroselmis sp. KGE2 had a higher cetane number (52.31) and iodine value (88.26 g I2/100 g oil). Consequently, Nephroselmis sp. KGE2 can be considered a potential candidate for biodiesel production using AMD as an iron source.


Assuntos
Microalgas , Ácidos , Animais , Biocombustíveis , Biomassa , Ácidos Graxos , Gado , Águas Residuárias
19.
Crit Rev Biotechnol ; 41(8): 1279-1296, 2021 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-34107840

RESUMO

Biofiltration (BF) facilitates the removal of organic and inorganic compounds through microbial reactions. Water is one of the most important elements in biotrickling filters that provides moisture and nutrients to microbial biofilms. The maintenance of proper trickle watering is very critical in biotrickling filtration because the flow rate of the trickling water significantly influences contaminant removal, and its optimal control is associated with various physicochemical and biological mechanisms. The lack of water leads to the drying of the media, creating several issues, including the restricted absorption of hydrophilic contaminants and the inhibition of microbial activities, which ultimately deteriorates the overall contaminant removal efficiency (RE). Conversely, an excess of water limits the mass transfer of oxygen or hydrophobic gases. In-depth analysis is required to elucidate the role of trickle water in the overall performance of biotrickling filters. The processes involved in the treatment of various polluted gases under specific water conditions have been summarized in this study. Recent microscopic studies on biofilms were reviewed to explain the process by which water stress influences the biological mechanisms involved in the treatment of hydrophobic contaminated gases. In order to maintain an effective mass transfer, hydrodynamic and biofilm conditions, a coherent understanding of water stress and the development of extracellular polymeric substances (EPS) in biofilms is necessary. Future studies on the realistic local distribution of hydrodynamic patterns (trickle flow, water film thickness, and wet efficiency), integrated with biofilm distributions, should be conducted with respect to EPS development.


Assuntos
Reatores Biológicos , Gases , Biodegradação Ambiental , Biofilmes , Filtração , Interações Hidrofóbicas e Hidrofílicas
20.
Environ Res ; 200: 111757, 2021 09.
Artigo em Inglês | MEDLINE | ID: mdl-34303678

RESUMO

Polychlorinated biphenyls (PCBs) are hazardous organic contaminants threatening human health and environmental safety due to their toxicity and carcinogenicity. Biochar (BC) is an eco-friendly carbonaceous material that can extensively be utilized for the remediation of PCBs-contaminated soils. In the last decade, many studies reported that BC is beneficial for soil quality enhancement and agricultural productivity based on its physicochemical characteristics. In this review, the potential of BC application in PCBs-contaminated soils is elaborated as biological strategies (e.g., bioremediation and phytoremediation) and specific mechanisms are also comprehensively demonstrated. Further, the synergy effects of BC application on PCBs-contaminated soils are discussed, in view of eco-friendly, beneficial, and productive aspects.


Assuntos
Bifenilos Policlorados , Poluentes do Solo , Biodegradação Ambiental , Carvão Vegetal , Bifenilos Policlorados/análise , Solo , Poluentes do Solo/análise
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