Synthesis, Characterization, Density Functional Theory, Molecular Docking Studies, and Biological Activities of 6,8-dichloro-3-phenyl[1,2,4]triazolo[3,4-b][1,3]benzoxazole Derivatives

DOI: 10.22607/IJACS.2024.1203010

Research  Article

ABSTRACT

Triazole and benzoxazole nucleus are the most adorable moieties in the field of medicinal chemistry. In our prior research, we employed synthesis of target molecules bearing both active nucleuses of triazole and benzoxazole derivatives. The compounds 6,8-dichloro-3-phenyl[1,2,4]triazolo[3,4-b][1,3]benzoxazole derivatives (4-11) were synthesized by reacting 5,7-Dichloro-2-hydrazino-1,3-benzoxazole (3) with various compounds containing carboxylic groups through conventional method. The target molecules have been characterized by infrared, 1H NMR, 13C NMR, and mass spectral studies. The synthesized molecules subjected for antibacterial, insecticidal, and antioxidant activities to know the efficacy of molecules. In addition to this computational density functional theory using B3LYP/LANL2DZ method in the ground state was performed. The calculations were done to confirm the geometry of the molecules and also the highest occupied molecular orbital-lowest unoccupied molecular orbital excitation energy levels also calculated. Further, in addition to this, molecular docking studies were performed with protein receptor PDB: 3MNG exhibits the highest binding interactions with all the compounds.

Key words: Benzoxazole, Density functional theory, Highest occupied molecular orbital, Insecticidal activity, Lowest unoccupied molecular orbital, Molecular docking, and Triazole.

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Indian Journal of Advances in Chemical Science,

Volume: 12, Issue : 3,  August 2024

ISSN No.: 2320-0898 (Print); 2320-0928 (Electronic)