Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative DOI Creative Commons

Md. Minhazul Abedin,

Tarun Kumar Pal, Md. Najem Uddin

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(14), P. e34556 - e34556

Published: July 1, 2024

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. foremost objective of this study to explore the molecular geometry aforementioned determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer antioxidant activities. structure optimized using B3LYP/6−311G+(d,p) level theory. completely characterized utilizing both experimental DFT approaches. Molecular electrostatic potential, frontier orbitals, Fukui function, likeness, in silico analyses were performed. Wave functional properties such localized orbital locator, electron localization function non-covalent interactions also simulated. screened for activities vitro technique. observed FT-IR, UV–Vis, 1H NMR results compared with simulated data fairly consistent. computational spectral findings confirm formation compound. Both π—π* n—π* transitions UV–Vis spectra. examined followed Pfizer, Golden Triangle, GSK, Lipinski's rules. Consequently, it possesses a more favorable absorption, distribution, metabolism, excretion, toxicity (ADMET) profile, making suitable candidate non-toxic oral use. Moreover, exhibited promising inhibition activity docking. showed against A549 cancer cells IC50 value 40.89 μg/mL moderate activity.

Language: Английский

Design, synthesis, structural characterization, in vitro anticancer activity and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives DOI Creative Commons
Reşit Çakmak, Eyüp Başaran, Ömer Erdoğan

et al.

Chemical Physics Impact, Journal Year: 2025, Volume and Issue: unknown, P. 100829 - 100829

Published: Jan. 1, 2025

Language: Английский

Citations

0
Hydrogen bond thermotropic ferroelectric liquid crystal of DL-tartaric acid and 4-heptyloxybenzoic acid (1:1): Experimental and density functional theory (DFT) approach DOI
V. N. Vijayakumar, Sujay Chakravarty,

S. Sundaram

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1316, P. 138819 - 138819

Published: May 31, 2024

Language: Английский

Citations

3
Integrative Approach and Computational Simulations of Hydrated Form of 5-Amino-1H-1,2,3,4-Tetrazole Single Crystal DOI

M. G. Darsana,

D. G. Arya,

B.R. Bijini

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 28, 2025

Language: Английский

Citations

0
Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative DOI Creative Commons

Md. Minhazul Abedin,

Tarun Kumar Pal, Md. Najem Uddin

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(14), P. e34556 - e34556

Published: July 1, 2024

The sulfonamide Schiff base compound (E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide was successfully prepared and fully characterized. foremost objective of this study to explore the molecular geometry aforementioned determine its drug likeness characteristics, docking ability as an insulysin inhibitor, anticancer antioxidant activities. structure optimized using B3LYP/6−311G+(d,p) level theory. completely characterized utilizing both experimental DFT approaches. Molecular electrostatic potential, frontier orbitals, Fukui function, likeness, in silico analyses were performed. Wave functional properties such localized orbital locator, electron localization function non-covalent interactions also simulated. screened for activities vitro technique. observed FT-IR, UV–Vis, 1H NMR results compared with simulated data fairly consistent. computational spectral findings confirm formation compound. Both π—π* n—π* transitions UV–Vis spectra. examined followed Pfizer, Golden Triangle, GSK, Lipinski's rules. Consequently, it possesses a more favorable absorption, distribution, metabolism, excretion, toxicity (ADMET) profile, making suitable candidate non-toxic oral use. Moreover, exhibited promising inhibition activity docking. showed against A549 cancer cells IC50 value 40.89 μg/mL moderate activity.

Language: Английский

Citations

1