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Synthesis, characterization, molecular docking, ADMET properties and in vitro anti-inflammatory screening of some isoxazoline derivatives

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Title Synthesis, characterization, molecular docking, ADMET properties and in vitro anti-inflammatory screening of some isoxazoline derivatives
 
Creator Jas, M Jebastin Sonia
Rosy, P Jacquline
Marimuthu, G
Prithivirajan, B
 
Subject Bi2O3-TiO2 nano catalyst
Docking
ADMET
 
Description 812-822
This paper describes the synthesis of isoxazoline derivatives using Bi2O3-TiO2 nanocatalyst. The (E)-3-(2-amino-3,5-dibromophenyl)-1-(substituedphenyl)prop-2-en-1-one have been treated with hydroxylamine hydrochloride in the presence of nanocatalyst Bi2O3-TiO2 and ethanol as solvent to yield 2,4-dibromo-6-(3-(substitutedphenyl)-4,5-dihydroisoxazol-5-yl)aniline 8-14. The final product has been separated and purified by ethanol recrystallization. The obtained final product 8-14 has been characterized by elemental analysis, FT-IR, 1H and 13C NMR spectral studies. Synthetic transformation details, small catalytic amounts, excellent product yields and suitable solvent for the formation of these isoxazoline scaffolds are elucidated. Synthesized derivatives have been screened for their in vitro anti-inflammatory activity using HRBC method. The obtained in vitro results have been compared with the molecular docking with protein, DNA Gyrase (PDB ID: 3U2D), Cyclooxygenase-1 (PDB ID: 3N8V) and Cyclooxygenase-2 (PDB ID: 3LN1) enzyme using Schrodinger suit Maestro 11.2 version. In silico ADMET screening has also been performed by qikprop module of Schrodinger suit.
 
Date 2024-08-21T05:03:40Z
2024-08-21T05:03:40Z
2024-08
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64414
https://doi.org/10.56042/ijc.v63i8.10304
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(08) [August 2024]