Bioactivity of novel isoxazole-fused heterocycles: comprehensive antimicrobial, antioxidant activities, SwissADME predictions, molecular docking, and DFT analysis

Molecular Diversity, Journal Year: 2025, Volume and Issue: unknown

Published: April 17, 2025

Abstract Among the foremost goals for organic chemists is to discover novel approaches synthesis of a particular heterocyclic and its design. Our approach focused on vital precursor 4-acetyl-3-phenylisoxazol-5(4 H )-one 3 , as this molecule has an endocyclic carbonyl function in position 5 adjacent substituted acetyl at site 4. Therefore, compound was crucial component many types fused isoxazole. The investigators provide straightforward isoxazole from following categories: pyrano[3,2- d ]isoxazole 4 & 6 isochromeno[4,3- isoxazolo[4',5':5,6]pyrano[3,4- c ]pyridine 7 thieno[3',4':4,5]pyrano [3,2- 8 pyrazolo[4,3- 10a,b 11a,b isoxazolo[4,5- ]pyridazine derivatives 14a,b . target compounds their structures were supported by results 1 H-NMR, IR mass spectroscopy. Molecular docking studies highlighted strong binding affinities bacterial enzymes cell wall synthesis, while DFT calculations provided deep insights into electronic properties stability. Additionally, antioxidant potential assessed using DPPH ABTS assays, showing impressive concentration-dependent activity. Addressing critical issue antibiotic resistance, especially due β-lactamases, molecular affirmed high propensity these with essential β-lactamase proteins (PDB: 1CK3, 6MU9, 6W2Z). These findings underscore promise isoxazoline powerful antimicrobial agents, paving way further development combating resistance oxidative stress.

Language: Английский

Synthesis and Computational Evaluation of Azaheterocyclic Inhibitors Targeting TGFβRI: Integrating TD-DFT, Physicochemical Profiling, Molecular Docking, and Molecular Dynamics

Arabian Journal for Science and Engineering, Journal Year: 2025, Volume and Issue: unknown

Published: April 18, 2025

Language: Английский