SYNTHESIS, CHARACTERIZATION, MOLECULAR DOCKING, ADMET PROPERTIES AND IN-VITRO ANTI-INFLAMMATORY SCREENING OF SOME ISOXAZOLINE DERIVATIVES

Abstract

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 were 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 separated and purified by ethanol recrystallization. The obtained final product (8-14) was characterized by elemental analysis, FT-IR, ¹HNMR and ¹³CNMR spectral studies. Synthetic transformation details, smallest catalytic amounts, excellent product yields, and suitable solvent for the formation of these isoxazoline scaffolds are elucidated. Synthesized derivatives screened for their in-vitro anti-inflammatory activity using HRBC method. The obtained in vitro results were 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. Insilico ADMET screening also performed by qikprop module of Schrodinger suit.