Unusual transformation of 4-hydroxy-6-methyl-3-nitro-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione into 1-methyl-4-substituted amino-2-oxo-1,2-dihydroquinoline-3-carboxylic acids

Tetrahedron, Год журнала: 2025, Номер unknown, С. 134532 - 134532

Опубликована: Фев. 1, 2025

Язык: Английский

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Synthetic approaches for novel 3-heteroaryl-4-hydroxy-1-methylquinoline-2(1H)one: spectroscopic characterization, molecular docking and DFT investigations

RSC Advances, Год журнала: 2025, Номер 15(9), С. 6718 - 6736

Опубликована: Янв. 1, 2025

Ring opening and recyclization reactions with 4-hydroxy-6-methyl-3-nitro-2 H -pyrano[3,2- c ]quinoline-2,5(6 )-dione (1) was examined towards some carbon nucleophilic reagents.

Язык: Английский

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Integrated Computational and Experimental Insights Into MEK1/2 Inhibitors: Structural Validation, Docking, ADMET, Molecular Dynamics, and Anticancer Evaluation

Chemistry & Biodiversity, Год журнала: 2025, Номер unknown

Опубликована: Март 5, 2025

This study explores the therapeutic potential of novel MEK1/2 inhibitors targeting MAPK pathway, emphasizing their critical role in cancer progression. An integrated computational approach, including molecular docking, pharmacophore modeling, dynamics simulations, and DFT analysis, was employed to evaluate binding affinity, stability, pharmacological properties FDA-approved experimental compounds. Structural validation MEK1 (PDB ID: 1S9J) MEK2 1S9I) revealed z-scores -6.89 -7.13, respectively, with 90.6% 86.7% residues most favored regions, confirming reliability protein models. Docking studies identified RO5126766 as a lead compound, exhibiting energies -10.1 kcal/mol -9.5 MEK2. Molecular simulations further demonstrated stability RO5126766-MEK1 RO5126766-MEK2 complexes, RMSD values ranging from 0.95 4.22 Å. The vitro anticancer assays highlighted exceptional potency RO5126766, IC50 12.87 ± 98.36 nM against MCF-7 (hormone receptor-positive breast cancer), 15.08 94.36 MDA-MB-231 (triple-negative 60.89 70.58 A549 (lung cancer). ADMET analysis confirmed high gastrointestinal absorption, favorable drug-likeness, lack blood-brain barrier permeability. In addition, indicated an optimal HOMO-LUMO energy gap (0.15816 eV), chemical hardness (0.16189 strong interactions corroborated by MEP analysis. Collectively, these findings establish potent selective inhibitor, demonstrating significant targeted agent for aggressive treatment-resistant cancers.

Язык: Английский

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Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142037 - 142037

Опубликована: Март 1, 2025

Язык: Английский

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An overview of the synthesis, structure, property and application of copper(II) and nickel(II) complexes of salicylaldehyde semicarbazone derivatives

Inorganica Chimica Acta, Год журнала: 2025, Номер unknown, С. 122722 - 122722

Опубликована: Апрель 1, 2025

Язык: Английский

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