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

Puspendu Middya,

Surajit Ganguly, Shouvik Chattopadhyay

et al.

Inorganica Chimica Acta, Journal Year: 2025, Volume and Issue: unknown, P. 122722 - 122722

Published: April 1, 2025

Language: Английский

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 DOI
Al‐Shimaa Badran, Magdy A. Ibrahim, Mai Mostafa

et al.

Tetrahedron, Journal Year: 2025, Volume and Issue: unknown, P. 134532 - 134532

Published: Feb. 1, 2025

Language: Английский

Citations

0
Synthetic approaches for novel 3-heteroaryl-4-hydroxy-1-methylquinoline-2(1H)one: spectroscopic characterization, molecular docking and DFT investigations DOI Creative Commons
M. Mostafa, Magdy A. Ibrahim, Salah S. Ibrahim

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(9), P. 6718 - 6736

Published: Jan. 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.

Language: Английский

Citations

0
Integrated Computational and Experimental Insights Into MEK1/2 Inhibitors: Structural Validation, Docking, ADMET, Molecular Dynamics, and Anticancer Evaluation DOI Open Access
Rohit Pal, Gurubasavaraja Swamy Purawarga Matada, Ghanshyam Teli

et al.

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

Published: March 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.

Language: Английский

Citations

0
Biological activity evaluation and molecular docking studies of newly synthesized phenylamino derivatives DOI

Nivedya Prasad SreeNilayam,

Sruthi Remeshan,

Mary Y. Shyma

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142037 - 142037

Published: March 1, 2025

Language: Английский

Citations

0
An overview of the synthesis, structure, property and application of copper(II) and nickel(II) complexes of salicylaldehyde semicarbazone derivatives DOI

Puspendu Middya,

Surajit Ganguly, Shouvik Chattopadhyay

et al.

Inorganica Chimica Acta, Journal Year: 2025, Volume and Issue: unknown, P. 122722 - 122722

Published: April 1, 2025

Language: Английский

Citations

0