Efficient Synthesis, Structural Characterization, Antibacterial Assessment, ADME-Tox Analysis, Molecular Docking and Molecular Dynamics Simulations of New Functionalized Isoxazoles.

This work describes the synthesis, characterization, and in vitro and in silico evaluation of the biological activity of new functionalized isoxazole derivatives. The structures of all new compounds were analyzed by IR and NMR spectroscopy. The structures of and were further confirmed by single crystal X-ray and their compositions unambiguously determined by mass spectrometry (MS).

New Triazole-Isoxazole Hybrids as Antibacterial Agents: Design, Synthesis, Characterization, In Vitro, and In Silico Studies.

Novel isoxazole-triazole conjugates have been efficiently synthesized using 3-formylchromone as starting material according to a multi-step synthetic approach. The structures of the target conjugates and intermediate products were characterized by standard spectroscopic techniques (H NMR and C NMR) and confirmed by mass spectrometry (MS). The all-synthesized compounds were screened for their antibacterial activity against three ATCC reference strains, namely ATCC 25923, ATCC BAA-44, and ATCC 25922 as well as one strain isolated from the hospital environment .

Chromone-isoxazole hybrids molecules: synthesis, spectroscopic, MEDT, ELF, antibacterial, ADME-Tox, molecular docking and MD simulation investigations.

A mechanistic study was performed within the molecular electron density theory at the B3LYP/6-311G (d,p) computational level to explain the regioselectivity observed. An electron localization function analysis was also performed, and the results confirm the zwitterionic-type (zw-type) mechanism of the cycloaddition reactions between nitrile oxide and alkylated 4-chromene-2-carboxylate derivatives and shed more light on the obtained regioselectivity experimentally. studies on the pharmacokinetics, ADME and toxicity tests of the compounds were also performed, and it was projected that compounds , , and are pharmacokinetic and have favorable ADME profiles.

Crystal structure of 4-(4-meth-oxy-phen-yl)-4',4'-dimethyl-3-p-tolyl-3',4'-di-hydro-1'H,3H-spiro-[isoxazole-5,2'-naphthalen]-1'-one.

In the title compound, C28H27NO3, the cyclo-hexa-none and isoxazole rings have envelope conformations, with the methyl-ene and spiro C atoms as the flaps, respectively. The mean plane of the isoxazole ring is inclined slightly to the p-tolyl ring, making a dihedral angle of 14.20 (9)°, and is nearly perpendicular to the mean plane through the tetra-lone moiety and to the meth-oxy-phenyl ring [dihedral angles = 83.

Crystal structure of 3,4'-diphenyl-3'-p-tolyl-4'H-spiro-[indan-2,5'-[1,2]oxazol]-1-one.

In the title compound, C30H23NO2, the five-membered rings are both in envelope conformations with the same spiro C atom as the flap. The benzene ring and the two phenyl rings are inclined to the mean plane of the indene ring system by 83.98 (8), 81.

Crystal structure of (E)-4-ethyl-2-(4-meth-oxy-benzyl-idene)-3,4-di-hydro-naphthalen-1(2H)-one.

In the title compound, C20H20O2, the exocyclic C=C double bond has an E conformation. The ethyl substituent on the cyclo-hexa-none ring is in an axial orientation. The cyclo-hexa-none ring adopts a screw-boat conformation, with the methyl-ene C atom and the C atom bearing the 4-meth-oxy-benzyl-idene group displaced from the other atoms by 0.

Ethyl 2-amino-4-(3-nitro-phen-yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl-ate.

The mol-ecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to eth-oxy-carbonyl and 3-nitro-phenyl groups. The benzothieno-pyran ring system is nearly planar (r.m.

4-tert-Butyl-3',4'-bis-(4-methyl-phen-yl)-3,4-dihydro-1H,4'H-spiro-[naphthalene-2,5'-[1,2]oxazol]-1-one.

In the title compound, C(30)H(31)NO(2), the cyclo-hexa-none ring in the naphthalene fused-ring system adopts a half-chair conformation, presumably due to conjugation of the benzene ring. The naphthalene ring system makes dihedral angles of 86.63 (7), 65.

(2E)-4-tert-Butyl-2-(4-meth-oxy-benzyl-idene)-3,4-dihydro-naphthalen-1(2H)-one.

In the title compound C(22)H(24)O(2), the exocyclic C=C double bond is in an E configuration and the tert-butyl group is in an axial position on the cyclo-hexa-none ring. The cyclo-hexa-none ring in the dihydro-naphthalene fused-ring system adopts a half-chair conformation in both independent two mol-ecules in the asymetric unit. The benzene ring system is oriented angles of 43.

(2E)-2-Benzyl-idene-4-ethyl-3,4-dihydro-naphthalen-1(2H)-one.

In the title compound, C(19)H(18)O, the exocyclic C=C double bond has an E configuration. The ethyl substituent on the cyclo-hexa-none ring is in an axial position. The cyclo-hexa-none ring adopts a half-chair conformation, presumably due to conjugation in the benzene ring.

2-(4-Meth-oxy-benzyl-idene)-4,4-dimethyl-3,4-dihydro-naphthalen-1(2H)-one.

The title compound C(20)H(20)O(2), has the exocyclic C=C double bond in an E configuration. The two benzene rings form a dihedral angle of 72.92 (6)°.

4-tert-Butyl-4'-(4-meth-oxy-phen-yl)-3'-(4-methyl-phen-yl)-1,2,3,4-tetra-hydro-spiro-[naphthalene-2,5'(4'H)-1,2-oxazol]-1-one.

In the title compound, C(30)H(31)NO(3), the tolyl ring is almost coplanar with the isoxazole ring [dihedral angle = 12.51 (7)°], whereas the meth-oxy-phenyl ring is almost perpendicular to the isoxazole ring [dihedral angle = 89.77 (5)°].