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MOLECULAR DOCKING, SYNTHESIS, CHARACTERIZATION AND ADME STUDIES OF SOME NEW FIVE-MEMBER RING HETEROCYCLIC COMPOUNDS WITH IN VITRO ANTIPROLIFERATIVE EVALUATION.
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A series of pyrazoline, Isoxazoline, and amide derivatives bearing nabumetone moiety were
designed, synthesized, and primarily evaluated (In Vitro) for their cytotoxic activity against lung
(A549). Nabumetone is a nonsteroidal anti-inflammatory (NSAID) prodrug. Chalcone derivative of
nabumetone; compound (1) synthesized by Claisen-Schmidt condensation reaction, and then, the
intermediate compounds (1a-e) were synthesized by incorporating pyrazoline, and Isoxazoline
pharmacophore into compound (1). Amide derivatives synthesized to develop the final compounds
(2a-e). Melting point, and FT-IR spectra used to characterize all the synthesized compounds, and
confirmed by 1H-NMR, and 13C-NMR spectroscopy. Molecular docking software (GOLD suite v.
5.7.1) were used before synthesis to check the selectivity for EGFR. Precisely compounds (1e & 2e)
with EGFR receptor showed the highest PLP fitness value of (92.07 & 97.11) as compared to erlotinib
reference drug that give PLP fitness of (94.84). IC50 values for the synthesized compounds showed
that compound (2e) give 21.62 μM against A549 cancer cell line as compared to erlotinib that give
IC50 value of (24.6) μM. Finally, in silico studies including ADME studies, were The pharmacokinetics
of the designed compounds were predicted using the SwissADME service. The results show that all
the compounds expected passively and highly absorbed from the GIT except (1e& 2e) which are
poorly absorbed from the GIT. Further, all designed compounds satisfied the Lipinski rule of five.
KEYWORDS: Nabumetone, Pyrazoline, Isoxazoline, Docking Study, ADME.
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