Multifaceted bioactivity of thiosemicarbazide derivatives: Synthesis, characterization, and DFT investigations on inhibition of α-amylase, hydroxyl radical scavenging, and iron chelating activities with molecular docking insights

Journal of Molecular Structure, Год журнала: 2024, Номер 1304, С. 137669 - 137669

Опубликована: Янв. 29, 2024

Язык: Английский

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Design, spectral, antibacterial and in-silico studies of new thiosemicarbazones and semicarbazones derived from symmetrical chalcones

Journal of Molecular Structure, Год журнала: 2024, Номер 1307, С. 138000 - 138000

Опубликована: Март 7, 2024

Язык: Английский

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Synthesis, design, and cholinesterase inhibitory activity of novel 1,2,4-triazole Schiff bases: A combined experimental and computational approach

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 141350 - 141350

Опубликована: Фев. 1, 2025

Язык: Английский

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Design, Synthesis, Characterization, Enzyme Inhibition, Molecular Docking, and Pharmacological Evaluation of New Chalcone‐Sulfonate Derivatives Bearing Thiophene

ChemistrySelect, Год журнала: 2024, Номер 9(14)

Опубликована: Апрель 9, 2024

Abstract The novel chalcone‐sulfonate derivatives bearing thiophene motif were synthesized and characterized using 1 H NMR, 13 C HRMS analysis. evaluation of in vitro silico potential pancreatic lipase inhibition activity the was scanned. IC 50 values compounds 5 i (28.76±2.11 μM) f (30.58±0.45 determined to be more effective inhibitors for studies. best inhibitor binding affinity found as compound (−9.8 kcal mol −1 ) Although identified candidates molecular docking studies, predicted mutagenic carcinogenic properties mice according ADMET Deeply, h a enzyme inhibition, docking, It can said that may efficient drug candidate than orlistat treatment obesity.

Язык: Английский

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A comprehensive investigation of Schiff bases and bis-α-aminophosphonates as potent agents against Alzheimer's disease by computer-aided drug discovery techniques and in vitro examinations

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141734 - 141734

Опубликована: Фев. 1, 2025

Язык: Английский

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Oxidovanadium(V) complexes with chiral tetradentate Schiff bases: Synthesis, spectroscopic characterization, catalytic and biological activity

Journal of Molecular Structure, Год журнала: 2024, Номер 1306, С. 137929 - 137929

Опубликована: Март 1, 2024

Язык: Английский

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Novel Schiff Bases: Synthesis, Characterization, Bioactivity, Cytotoxicity, and Computational Evaluations

Polycyclic aromatic compounds, Год журнала: 2024, Номер unknown, С. 1 - 19

Опубликована: Окт. 7, 2024

Hypopharyngeal cancer is rare subtype of head and neck cancers with relatively poor prognosis. Current therapeutic modalities lack the potential to provide patients better clinical outcome quality life. This study was conducted on synthesis 2-methoxy-4-((3-alkyl(aryl)-5-oxo-1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl-4-(2-methoxy-4-((3-alkyl(aryl)-5-oxo-1H-1,2,4-triazol-4(5H)-ylimino)-methyl)-phenyl)-4-oxobutanoates (3) using biologically important 1,2,4-triazole. The condensation 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) 4-formyl-2-methoxyphenyl-4-(4-formyl-2-methoxyphenyl)-4-oxobutanoate yielded active (3). compounds obtained were analyzed via FT-IR,1H-/13C-NMR spectrometers, elemental analysis, HRMS spectroscopic techniques. Furthermore, we aimed at investigating 3a-g against FaDu hypopharyngeal cells. We demonstrated that 3c, 3e, 3 g had lower IC50 values compared remaining tested more importantly their comparable 5-FU, which suggests them as agent candidates. These newly synthesized assessed for inhibitory activities toward two human carbonic anhydrase isoforms I II (hCA II). Then, molecular docking calculations made compare biological studied molecules proteins. Compound 3c has a score −7.15 squamous cell carcinoma protein ID: 2DO4 −5.49 ID:5PJZ. ADME/T analysis performed examine drug properties molecules.

Язык: Английский

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Evaluation of antioxidant, antidiabetic and antiobesity potential of phenylpropanoids (PPs): Structure-activity relationship and insight into action mechanisms against dual digestive enzymes by comprehensive technologies

Bioorganic Chemistry, Год журнала: 2024, Номер 146, С. 107290 - 107290

Опубликована: Март 16, 2024

Язык: Английский

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Integrated insights into the Synthesis and biological significances of novel benzofuran based oxadiazole/thiadiazole derivatives: A comprehensive computational and experimental study

Journal of Molecular Structure, Год журнала: 2024, Номер 1314, С. 138726 - 138726

Опубликована: Май 24, 2024

Язык: Английский

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Synthesis, Antimicrobial and Antioxidant Activities of 3-Alkyl(aryl)-4-(3-methoxy-4-hydroxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives

Research Square (Research Square), Год журнала: 2024, Номер unknown

Опубликована: Июнь 3, 2024

8 Pieces 3-alkyl(aryl)-4-(3-methoxy-4-hydroxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (3) compounds have been obtained from reacting with 3-methoxy-4-hydroxybenzaldehyde (2) of 3-Alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one (1) compounds. Synthesized pieces 1-(morpholin-4-yl-methyl)-3-alkyl(aryl)-4-(3-methoxy-4-hydroxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (4) reaciton morpholine and 7 1-(4-piperidinecarboxamide-1-yl-methyl)-3-alkyl(aryl)-4-(3-methoxy-4-hydroxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (5) 4-piperidinecarboxamide ın formaldehyde environment, based on the Mannich reaction. IR, ¹³C NMR ¹H spectroscopy methods utilized to analyze structures 15 molecules. Additionally, in-vitro antioxidant properties potentially biologically active bases examined using, metal chelate activity, reducing power free radical scavenging outcomes contrasted standard used. The final section study invitro antimicrobial effects synthesized molecules in opposition six distinct microorganisms (Bacillus cereus, Bacillius Subtilis, Pseudomonas aeruginosa, Klebsiella pneumonia, Escherichia coli, Staphylococcus aureus) utilizing Agar Well Technique. Those findings were assessed.

Язык: Английский

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