Synthesis, in vitro bio-evaluation, and molecular docking study of thiosemicarbazone-based isatin/bis-Schiff base hybrid analogues as effective cholinesterase inhibitors

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1284, P. 135351 - 135351

Published: March 13, 2023

Language: Английский

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Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication

Life, Journal Year: 2023, Volume and Issue: 13(4), P. 912 - 912

Published: March 30, 2023

Since the first report of organoselenium compound, ebselen, as a potent inhibitor SARS-CoV-2 Mpro main protease by Z. Jin et al. (Nature, 2020), different OSe analogs have been developed and evaluated for their anti-COVID-19 activities. Herein, organoselenium-clubbed Schiff bases were synthesized in good yields (up to 87%) characterized using spectroscopic techniques. Their geometries studied DFT B3LYP/6-311 (d, p) approach. Ten FDA-approved drugs targeting COVID-19 used model pharmacophores interpret binding requirements inhibitors. The antiviral efficiency novel compounds was assessed molecular docking against 6LU7 protein investigate possible interactions. Our results showed that primary bound ligands with high energy scores ranging from -8.19 -7.33 Kcal/mol 4c 4a -6.10 -6.20 6b 6a. Furthermore, data are Moreover, drug-likeness studies, including Lipinski's rule ADMET properties, also assessed. Interestingly, candidates manifested solid pharmacokinetic qualities studies. Overall, demonstrated organoselenium-based might serve epidemic.

Language: Английский

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Zn(II)-complexes of diisatin dihydrazones as effective catalysts in the oxidation protocol of benzyl alcohol and effective reagents for biological studies

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 381, P. 121841 - 121841

Published: April 15, 2023

Language: Английский

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Hydrazone-containing organotin(IV) complexes: synthesis, characterization, antimicrobial, antioxidant activity and molecular-docking studies

BioMetals, Journal Year: 2024, Volume and Issue: unknown

Published: March 28, 2024

Language: Английский

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Promising organoselenium corrosion inhibitors for C1018-steel in hydrochloric acid environments

Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2024, Volume and Issue: 165, P. 105766 - 105766

Published: Sept. 14, 2024

Language: Английский

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Synthesis, Structural Characterization, Anticancer, Antimicrobial, Antioxidant, and Computational Assessments of Zinc(II), Iron(II), and Copper(II) Chelates Derived From Selenated Schiff Base

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(12)

Published: Aug. 26, 2024

ABSTRACT Novel selenated azomethine ligand (MSeOH) and its Zn(II), Fe(II), Cu(II) chelates were synthesized. Their chemical structures confirmed by molar conductivity, thermal analysis, X‐ray diffraction, IR, NMR, MS spectroscopic techniques. The antitumor antimicrobial properties evaluated against various mammalian cells pathogenic strains. Furthermore, the antioxidant activities also assessed using DPPH SOD bioassays. To gain a deeper understanding of molecular structure electronic these complexes, density functional theory (DFT) study was conducted. parameters examined in this provide valuable insight into bonding, properties, reactivity, polarity compounds under investigation. biological theoretical results point to promising complexes.

Language: Английский

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Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1225, P. 114168 - 114168

Published: May 20, 2023

Language: Английский

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A novel organoselenium-based Schiff base for selective separation of copper and zinc from food samples using ultrasonic-assisted solidified floating organic drop microextraction strategy

Journal of Food Composition and Analysis, Journal Year: 2024, Volume and Issue: 132, P. 106358 - 106358

Published: May 25, 2024

Language: Английский

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Kinetic study of in vitro release of curcumin from chitosan biopolymer and the evaluation of biological efficacy

Arabian Journal of Chemistry, Journal Year: 2024, Volume and Issue: 17(9), P. 105896 - 105896

Published: July 6, 2024

Sustained release of curcumin from the polymeric carrier system chitosan, a natural biopolymer material derived chitin originated shrimp shell waste, was studied. Six kinetic models, zero order, first Korsmeyer–Peppas (KP), Peppas – Sahlin (PS), Higuchi, and Hixson–Crowell, were applied to study drug kinetics. The mechanism curcumin-chitosan composite evaluated by changing pH, ionic strength media, concentration. KP PS models selected among studied investigate chitosan based on R2 values (R2 > 0.99). model constants m in n stand for case II relaxation Fickian diffusion contribution, respectively. being < 0.43 suggests that governs release. Furthermore, there is noticeable difference between obtained parameters indicating Case play crucial roles chitosan. Polymer has been proven predominant role releasing at lower strengths higher pH values. Anti-inflammatory activity tested using egg-albumin denaturation assay, diphenyl-2-picrylhydrazyl assay carried out determine antioxidant composite. showed IC50 0.29 mg/ mL 1.08 anti-inflammatory anti-oxidant activities, shown antibacterial against Pseudomonas aeruginosa, Klebsiella pneumoniae, Staphylococcus aureus, which are highly effective S.aureus. resulting inhibition zones S.aureus 13.34 ± 0.34 mm, 16.34 0.60 0.73 mm 5, 10, 20 mg/ml concentrations, composite's minimum inhibitory concentration/ bactericidal concentration ratio S.aureus, K. P.aeruginosa greater than 4, suggesting they cause bacteriostatic effects.

Language: Английский

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Novel Fe (III), Cu (II), and Zn (II) Chelates of Organoselenium‐Based Schiff Base: Design, Synthesis, Characterization, DFT, Anticancer, Antimicrobial, and Antioxidant Investigations

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Oct. 10, 2024

ABSTRACT Novel three metal complexes were synthesized starting from the selenated Schiff base 2‐(((4‐(benzylselanyl)phenyl)imino)methyl)‐5‐nitrophenol ( BnSeOH ) ligand. Elements, spectral data, magnetic moment, molar conductance, and thermal gravimetric investigations used to confirm their structures, as well X‐ray diffraction, IR, NMR, MS spectroscopic techniques. Octahedral geometry was proposed for Fe (III), Cu (II), Zn (II) complexes. The anticancer antimicrobial activities assessed against various mammalian cells pathogenic strains. Within this context, (III) complex ligand most cytotoxic, toxicity more pronounced in case of HepG2 cells. Likewise, showed good activity Candida Albicans , Bacillus subtilis Pseudomonas aeruginosa pathogens. Furthermore, antioxidant properties also estimated using DPPH SOD bioassays. Computational analysis revealed exhibits lower reactivity relative its based on ΔE gap η values representing energy hardness. parameters examined study provide valuable insight into bonding, electronic properties, reactivity, polarity compounds under investigation. pharmacological computational findings point promising

Language: Английский

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