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

Mohamed Ahmed Mahmoud Abdel Reheim,

Moaz M. Abdou,

M. S. A. El‐Gaby

et al.

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

Structure–Performance Relationship of Novel Azo-Salicylaldehyde Disperse Dyes: Dyeing Optimization and Theoretical Insights DOI Creative Commons
Walid E. Elgammal, Ali A. Ali, Ahmed E. Hassan

et al.

ACS Omega, Journal Year: 2025, Volume and Issue: 10(7), P. 6876 - 6890

Published: Feb. 4, 2025

High yields of three novel azo disperse dyes based on the diazonium salt sulfonamides-azo-salicylaldehyde were successfully synthesized. These structurally characterized by using spectroscopic techniques, including FTIR, 1H NMR, and MS. The fundamental goal research was to determine optimal dyeing parameters, such as temperature, pH, time, understand behavior dispersed 13–15 during polyester materials. results showed that increasing temperature from 100 130 °C significantly improved dyed polyester's color strength (K/S values). colored samples' hues ranged beige yellowish brown dark due coupler molecules other parameters duration, pH. Moreover, substituents main dye structures investigated studying change in data (CILAB), reflectance, (K/S) evaluations polyester-dyed fabrics. Experimental indicate 15 achieves highest intensity reflectivity, correlating with its narrower band gap enhanced electrophilic/nucleophilic reactivity, revealed DFT TD-DFT calculations. findings highlight relationship between structure performance, demonstrating superior dye–fiber interactions stability contribute performance. synthesized present promising candidates for imparting diverse, stable colors excellent fastness wash, light, crock

Language: Английский

Citations

1
Innovative Synthesis and Application of Bridged Nitrogen Heterocycles: From Diazotized Sulfur Dyes to Enhanced Polyester Fabrics DOI

Ola A. Abu Ali,

Ali A. Ali, Nashwa M. Saleh

et al.

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 8, 2025

Language: Английский

Citations

0
Efficient green synthesis and characterization of bridged nitrogen heterocyclic systems and application on polyester fabric with quinoxaline and isoxazole nuclei DOI
Ali A. Ali, M.M. Elsawy, Nashwa M. Saleh

et al.

Pigment & Resin Technology, Journal Year: 2025, Volume and Issue: unknown

Published: March 11, 2025

Purpose This study aims to explore a rapid, less expensive, clean and environmentally friendly approach the synthesis of disperse dyes based on 4-substituted benzenesulfonamide derivatives evaluate their uses as colorants for dying printing polyester fabric. Design/methodology/approach The were created by dissolving solution diazonium salt derivative 1 reaction with N’-(2-bromobenzylidene)-2-cyanoacetohydrazide in 25 mL ethanol was added salt. mixture then stirred an ice bath 2 h. Thus, developing hazardous synthetic methods organic reactions is one objectives current research. chemical structure produced dye studied using elemental analysis, Fourier-transform infrared spectroscopy, H NMR 13 C spectroscopic analytical methods. Quantum calculations performed time-dependent density function theory (TD-DFT)-B3LYP method 6-311G(d) basis set. Findings By varying dyeing parameters, such pH (2–8), shade (2–6%), duration (10–30 min) temperature (100–130 °C), comparative examination various colorimetric color strength (K/S) properties fabric two new dispersion carried out. Higher K/S ratios attained fabrics treated dispersed after longer times) higher temperatures. resulting hues reddish-brown, yellowish-brown, beige dark brown. According TD-DFT calculation, exhibits more energy changes than 3 , indicating strong binding interactions. However, because its hardness electronegativity, stable. In contrast 3, increased reactivity due greater softness lesser hardness. These variations draw attention unique qualities colors. It also noticed that efficient ink characterization according results lightfastness, washing, alkali respiration crock fastness. Originality/value ( ) have potential be promising variety applications, coloring printing. Synthetic are often great choice textiles. They provide workable way textiles range hues.

Language: Английский

Citations

0
Novel Bisazo Dyes with Schiff Bases: Synthesis, Characterization, Dyeing of Polyester Fabric, Antimicrobial Activity, and DFT Studies DOI

Ola A. Abu Ali,

Hossa F. Al Shareef,

Rasha Felaly

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142075 - 142075

Published: March 1, 2025

Language: Английский

Citations

0
Bioactivity of novel isoxazole-fused heterocycles: comprehensive antimicrobial, antioxidant activities, SwissADME predictions, molecular docking, and DFT analysis DOI Creative Commons

Mohamed Ahmed Mahmoud Abdel Reheim,

Moaz M. Abdou,

M. S. A. El‐Gaby

et al.

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

Citations

0