Synthesis, biological evaluation, and in silico studies of phenyl naphthalene-2-sulfonate derived thiosemicarbazones as potential carbonic anhydrase inhibitors

Bioorganic Chemistry, Journal Year: 2025, Volume and Issue: 155, P. 108118 - 108118

Published: Jan. 4, 2025

Language: Английский

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Phenyldiazenyl-phenoxy-1,2,3-triazol-acetamide derivatives as new dual cholinesterase Inhibitors: design, synthesis, in vitro, and in silico enzymatic inhibition evaluations

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139686 - 139686

Published: Aug. 26, 2024

Language: Английский

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Synthesis and Biological Studies of Acetophenone-Based Novel Chalcone, Semicarbazone, Thiosemicarbazone and Indolone Derivatives: Structure-Activity Relationship, Molecular Docking, Molecular Dynamics, and Kinetic Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 140197 - 140197

Published: Sept. 26, 2024

Language: Английский

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Necroptotic Suppression of Lung Cancer Cell Proliferation and Migration: A Comprehensive In Vitro and In Silico Study to Determine New Molecular Targets for Pexidartinib

Cell Biochemistry and Function, Journal Year: 2025, Volume and Issue: 43(3)

Published: March 1, 2025

ABSTRACT In this study, the cytotoxic effects of pexidartinib (PLX), a tyrosine kinase inhibitor approved for tenosynovial giant cell tumor through inhibition colony‐stimulating factor 1 receptor (CSF1R), against A549 lung adenocarcinoma cells and Beas‐2B healthy bronchial were investigated by in detailed in‐vitro in‐silico studies. Through MTT assays, PLX demonstrated significant viability with IC 50 values 2.15 1.3 µM at 24 48 h, respectively, while having minimal on cells, 36.2 9.3 µM. The high selectivity index indicates PLX's preferential action cancerous cells. mechanism death induced was further explored using Annexin V/PI staining flow cytometry, revealing that primarily induces necrosis an increase necrotic populations reduced efficacy higher concentrations. Western blot analysis showed upregulation necroptosis markers (RIP3 pMLKL) apoptotic like Caspase‐3 remained unchanged. addition, wound healing assays significantly inhibits migration dose‐dependent manner. Molecular docking studies identified key amino acids involved binding interactions target proteins. RIPK1 strongest affinity. MD simulations revealed PLX‐VEGFR2 complex most stable. As conclusion, PLX, although tumors, shows promising potential treatment. It selectively cancer viability, necroptosis, reduces migration. Its stronger to VEGFR2 more than CSF1R.

Language: Английский

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Inhibition Effects of Some Phenolic Anthraquinone Derivatives on Lactoperoxidase Activity: A Detailed in Vitro and in Silico investigation

Food Biophysics, Journal Year: 2025, Volume and Issue: 20(2)

Published: April 11, 2025

Language: Английский

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Therapeutic Potential of Nitrogen‐Substituted Oleanolic Acid Derivatives in Neuroinflammatory and Cytokine Pathways: Insights From Cell‐Based and Computational Models

Chemistry & Biodiversity, Journal Year: 2025, Volume and Issue: unknown

Published: April 22, 2025

ABSTRACT This study was conducted to investigate the mechanism of potential and anti‐inflammatory properties nitrogen‐substituted oleanolic acid derivatives that can be used treat neuroinflammatory diseases. Nitrogen‐containing have been evaluated for their anti‐neuroinflammatory effects in vitro neuronal monocytic cell lines at nontoxic doses, production cytokines (TNF‐α, IL‐6 IL‐17), inflammatory enzyme induced nitric oxide synthase (iNOS) NF‐κB signalling under LPS‐stimulated conditions, expression genes associated with Alzheimer's disease assessed. In addition, molecular docking dynamics simulation assessments are silico. Key protein markers neurodegenerative diseases, especially neuroinflammation, TAU levels, microglial activation, as well ionised calcium‐binding adaptor protein‐1 (IBA1) were significantly reduced addition derivatives. LPS‐induced luciferase reporter activity iNOS inhibited, approaching levels uninduced controls. The mRNA proinflammatory critical such TNF‐α, NF‐κB, IL‐17, twofold sevenfold. Furthermore, MD analyses revealed interactions TNF‐α proteins. These findings underscore derivatives, particularly compound 16 , candidates further development therapeutic agents diseases chronic inflammation.

Language: Английский

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Synthesis and Evaluation of Aldose Reductase Inhibition of New Thiazolidine-Quinazoline Hybrids Through In Vitro and In Silico Approaches

Computational Biology and Chemistry, Journal Year: 2025, Volume and Issue: 118, P. 108486 - 108486

Published: April 25, 2025

Language: Английский

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Synthesis of novel 1,2,3-triazole-tethered N-acyl hydrazones as a new class of carbonic anhydrase II inhibitors: In vitro and in silico potentials

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 153, P. 107822 - 107822

Published: Sept. 14, 2024

Language: Английский

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Bioactive Phenolic Contents of Scorzonera ketzkhowelii Sosn. ex Grossh. (Asteraceae) with Comprehensive In vitro and In silico Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140436 - 140436

Published: Oct. 1, 2024

Language: Английский

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Novel 4-((3-fluorobenzyl)oxy)benzohydrazide Derivatives as Promising Anti-Prostate Cancer Agents: Synthesis, Characterization and in vitro & in silico Biological Activity Studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140702 - 140702

Published: Nov. 10, 2024

Language: Английский

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