Dynamics of small molecule-enzyme interactions: Novel benzenesulfonamides as multi-target agents endowed with inhibitory effects against some metabolic enzymes

Archives of Biochemistry and Biophysics, Journal Year: 2024, Volume and Issue: 759, P. 110099 - 110099

Published: July 14, 2024

Language: Английский

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Discovery of pyrazoline analogs as multi-targeting cholinesterase, β-secretase and Aβ aggregation inhibitors through lead optimization strategy

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 140436 - 140436

Published: Jan. 1, 2025

Language: Английский

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Comprehensive In Vitro and Molecular Docking Analysis of Antioxidant and Antimicrobial Properties of Salvia officinalis L. Extracts and Essential Oils

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141621 - 141621

Published: Jan. 1, 2025

Language: Английский

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Design, synthesis, molecular docking, and dynamics studies of novel thiazole-Schiff base derivatives containing a fluorene moiety and the assessment of their antimicrobial and antioxidant activity

RSC Advances, Journal Year: 2024, Volume and Issue: 14(47), P. 35198 - 35214

Published: Jan. 1, 2024

Fluorene moiety-containing thiazole Schiff-bases were synthesized, and their antimicrobial antioxidant activities determined through molecular docking dynamics studies.

Language: Английский

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Exploring the Antioxidant and Neuroprotective Potential of Muscari armeniacum: Phenolic Profiling and Enzyme Inhibition

Turkish Journal of Agriculture - Food Science and Technology, Journal Year: 2025, Volume and Issue: 13(1), P. 204 - 209

Published: Jan. 18, 2025

This study aimed to investigate the antioxidant and enzyme inhibitory properties of Muscari armeniacum, a plant native Türkiye, which is known for its bioactive compound content. Ethanol extracts armeniacum were prepared analyzed using variety bioanalytical methods assess potential health-promoting properties. The capacity was evaluated through Fe³⁺-Fe²⁺ reduction capacity, CUPRAC, DPPH, ABTS radical scavenging activities. Additionally, total phenolic flavonoid contents determined, as these compounds are critical indicators potential. activity compared with five standard antioxidants commonly used benchmarking: BHA, α-tocopherol, BHT, trolox, ascorbic acid. extract demonstrated high content (23.24 µg QE/mg extract) significant amount phenolics (14.38 GAE/mg extract), being particularly noteworthy. In addition properties, enzymatic assays revealed that significantly inhibited acetylcholinesterase (AChE) butyrylcholinesterase (BChE) enzymes, associated neurodegenerative diseases such Alzheimer’s. IC₅₀ values determined be 54.14 mg/mL (R² = 0.9695) AChE 58.73 0.9609) BChE, indicating moderate inhibition. These results suggest could serve valuable source Its applications in treatment oxidative stress-related disorders make it promising candidate further pharmacological studies. research underscores importance exploring plants their medicinal therapeutic potential, contributing development alternative treatments challenging health conditions.

Language: Английский

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Antioxidant, and enzyme inhibition effects of chia (Salvia hispanica) seed oil: A comprehensive phytochemical screening using LC-HR/MS

Electronic Journal of Biotechnology, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 1, 2025

Language: Английский

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Suppression of Alzheimer's disease by Agaricus sinodeliciosus var. Chaidam exopolysaccharide with amyloid-β clearance activity via gut microbiota-metabolite regulation

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: 305, P. 141048 - 141048

Published: Feb. 13, 2025

Language: Английский

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Innovative Design, Synthesis, and In Silico Evaluation of Bis-Ureido Substituted Antipyrine Derivatives: Molecular Modeling and ADME Insights

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Journal Year: 2025, Volume and Issue: 15(1), P. 264 - 278

Published: Feb. 19, 2025

Molecular docking is a computational modeling technique that predicts the interactions between molecules of interest and certain protein structures. This approach estimates binding affinities visualizes bond interactions, making it useful tool for drug discovery. helps to rationally design new therapeutic medicines by offering insight into potential connections molecular structures prior laboratory testing. ADME investigations supplement assessing pharmacokinetic features examined compounds, consequently determining their eligibility as possible candidates. In this study, we show creative design, synthesis, silico evaluation novel series bis-ureido substituted antipyrine derivatives, with focus on cholinesterase inhibitors. Using tools, combined group improve pharmacological properties these molecules. The newly synthesized compounds were comprehensively characterized spectroscopic approaches, including FT-IR, ¹H-NMR, ¹³C-NMR, followed experiments analyze acetylcholinesterase (AChE) butyrylcholinesterase (BChE). Additionally, assessments performed determine compounds' characteristics drug-likeness properties. Notably, compound 10 showed strong against AChE BChE, energies -14.47 -11.75 kcal/mol, respectively. data revealed high affinities, indicating significant inhibitory both BChE. study points out need combining in contemporary pharmaceutical development.

Language: Английский

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Sulfonamide‐Bearing Pyrazolone Derivatives as Multitarget Therapeutic Agents: Design, Synthesis, Characterization, Biological Evaluation, In Silico ADME/T Profiling and Molecular Docking Study

Pharmacology Research & Perspectives, Journal Year: 2025, Volume and Issue: 13(2)

Published: March 24, 2025

The research and design of new inhibitors for the treatment diseases such as Alzheimer's disease glaucoma through inhibition cholinesterases (ChEs; acetylcholinesterase, AChE butyrylcholinesterase, BChE) carbonic anhydrase enzymes are among important targets. Here, a series novel sulfonamide-bearing pyrazolone derivatives (1a-f 2a-f) were successfully synthesized characterized by using spectroscopic analytical methods. inhibitory activities these newly compounds evaluated both in vitro silico their effect on anhydrases (hCA I hCA II isoenzymes) ChEs. studies showed that demonstrated potential activity, with KI values covering following ranges: 18.03 ± 2.86-75.54 4.91 nM I, 24.84 1.57-85.42 6.60 II, 7.45 0.98-16.04 1.60 AChE, 34.78 5.88-135.70 17.39 BChE. Additionally, many promising some higher potency than reference compounds. While have also identified binding positions compounds, crystal structures BChE receptors. varying affinities designed ChEs isoenzymes show could hold promise alternative agents selectively inhibiting hCAs glaucoma.

Language: Английский

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Implications of trinodal inhibitions and drug repurposing in MAPK pathway: A putative remedy for breast cancer

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 113, P. 108255 - 108255

Published: Oct. 24, 2024

Language: Английский

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