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4.
Sustain Chem Pharm ; 34: 101136, 2023 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-37333050

RESUMO

The Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is responsible for ongoing epidemics in humans and some other mammals and has been declared a public health emergency of international concern. In this project, several small non-peptide molecules were synthesized to inhibit the major proteinase (Mpro) of SARS-CoV-2 using rational strategies of drug design and medicinal chemistry. Mpro is a key enzyme of coronaviruses and plays an essential role in mediating viral replication and transcription in human lung epithelial and stem cells, making it an attractive drug target for SARS-CoV. The antiviral potential of imidazoline derivatives as inhibitors of (SARS-CoV-2) Mpro was evaluated using in-silico techniques such as molecular docking simulation, molecular dynamics (MD), and ADMET prediction. The docking scores of these imidazoline derivatives were compared to that of the N3 crystal inhibitor and showed that most of these compounds, particularly compound E07, interacted satisfactorily in the active site of the coronavirus and strongly interacted with the residues (Met 165, Gln 166, Met 165, His 41, and Gln 189). Furthermore, the results were confirmed by MD simulations after exposure to long-term MD simulations and ADMET predictions.

5.
ACS Appl Mater Interfaces ; 15(6): 8054-8065, 2023 Feb 15.
Artigo em Inglês | MEDLINE | ID: mdl-36719302

RESUMO

Upgrading of biomass wastes to value-added materials has been incessantly pursued worldwide with diverse applications, especially deploying photocatalytic composites encompassing metal oxides with acidic and carbon compounds. Herein, the fabrication of a morphologically unique acidic catalyst encompassing a two-dimensional (2D) TiO2/g-C3N4 heterojunction feature is described for the generation of 5-hydroxymethylfurfural (5-HMF), which exploits the acidic/ionic liquid (IL) bifunctional photocatalysis under visible light. The structural integrity of the synthesized TiO2/g-C3N4/SO3H(IL) was corroborated by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy-energy-dispersive spectroscopy (EDX-EDS), X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), field emission scanning electron microscopy (FESEM), UV-vis, Tauc plots, transmission electron microscopy (TEM), and Brunauer-Emmett-Teller-Barrett-Joyner-Halenda (BET-BJH) analyses. Keeping environmental impact in mind, there are compelling advantages in the development of bio-derived pathways to access ILs from natural renewable resources. The outcomes of environmental assessments have revealed that the incorporation of TiO2 in g-C3N4 and ClSO3H can reduce the probability of recombination due to ionic charges present, therefore enhancing the photocatalytic activity via the transformation of cellulose and glucose to produce 5-HMF in higher yields, with the optimum conditions being reaction in water under a blue light-emitting diode (LED), at 100 °C, for 1-1.5 h. The main advantages of this production method include minimum number of synthetic steps as well as ample availability of and easy access to primary ingredients. While a significant volume of 5-HMF was produced under blue light-emitting diode (LED) radiation, the selectivity was drastically reduced in the dark. The salient attributes of the catalyst comprise stability in air, robustness, reusability, and its overall superior activity that is devoid of hazardous additives or agents. This inimitable method has uncovered a newer strategy for enhancing the photocatalytic attributes of deployed semiconducting materials for numerous photocatalytic functions while adhering to the tenets of environmental friendliness.

6.
RSC Adv ; 10(61): 37086-37097, 2020 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-35521285

RESUMO

Today, due to the developing need for inexpensive catalysts, recyclable magnetic nanocatalysts immobilized on polysaccharides possess many advantages over classical heterogeneous catalysts. However, cellulose has been an appealing material in catalysis science and technology. In this work, by controlling the interaction between the inorganic complexes and the support material, we designed a high activity nanostructured combination of a magnetic nanoparticle Fe3O4@NFC@Co(ii) terminated complex as a multi-nuclear catalyst. This protocol involves an environment friendly approach using cobalt acetate. The magnetic nanostructure Fe3O4@NFC@Co(ii) can be used as a novel, green, and a powerful catalyst that demonstrates a short reaction time, high yield and easy procedure for the cascade Knoevenagel-Michael-cyclocondensation reaction for the one-pot synthesis of 4H-pyrans and pyranopyrazoles. The superparamagnetic nanocomposite could be conveniently separated by using an external magnet. Moreover, the catalyst could be reused at least five times in new reaction runs without a noticeable loss of activity. The prepared catalyst was characterized by FT-IR, XRD, VSM, FESEM, EDAX, TEM, ICP, and TGA techniques. The experiments were achieved with good yields and implied that the catalytic method was effective and convenient for heterocyclic synthesis.

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