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, Год журнала: 2023, Номер 1284, С. 135351 - 135351

Опубликована: Март 13, 2023

Язык: 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, Год журнала: 2023, Номер 13(4), С. 912 - 912

Опубликована: Март 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.

Язык: 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, Год журнала: 2023, Номер 381, С. 121841 - 121841

Опубликована: Апрель 15, 2023

Язык: Английский

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

Journal of the Taiwan Institute of Chemical Engineers, Год журнала: 2024, Номер 165, С. 105766 - 105766

Опубликована: Сен. 14, 2024

Язык: Английский

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

BioMetals, Год журнала: 2024, Номер unknown

Опубликована: Март 28, 2024

Язык: 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, Год журнала: 2024, Номер 38(12)

Опубликована: Авг. 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.

Язык: 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, Год журнала: 2023, Номер 1225, С. 114168 - 114168

Опубликована: Май 20, 2023

Язык: 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, Год журнала: 2024, Номер 17(9), С. 105896 - 105896

Опубликована: Июль 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.

Язык: 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, Год журнала: 2024, Номер 39(1)

Опубликована: Окт. 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

Язык: Английский

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Synthesis, anticancer activity, and molecular docking of new pyrazolo[1,5-a]pyrimidine derivatives

Journal of Saudi Chemical Society, Год журнала: 2023, Номер 27(2), С. 101599 - 101599

Опубликована: Янв. 7, 2023

The reaction of 3-aminopyrzoles with dimethylamino-acrylonitrile derivatives was utilized for the production new functionalized pyrazolopyrimidine compounds 4a-c and 6a-c. structures obtained pyrazolopyrimidines were characterized by different spectroscopic measurements (IR, NMR, mass analyses). DFT quantum chemical calculations applied to determination HOMO-LUMO energies Mulliken atomic charges. investigated exhibited a low energy gap, ranging from 2.70 2.34 eV, 4c both 4b 6b, respectively. Furthermore, anticancer activities synthesized have also been against four cancer cells as well normal (WI38). demonstrated an impressive cytotoxic effect on MCF-7 Hep-2 cells. On comparison 5-fluorouracil, 6a–c showed promising action Hep-2, IC50 values 18.31–26.51 24.15–27.16 μM, Molecular docking prepared 4 6 crystal structure KDM5A protein, PDB, revealed types protein's binding sites.

Язык: Английский

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