M. Hema, R. R. Arun Renganathan, S. Nanjundaswamy
Oct 15, 2020
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Quality indicators
Journal
Journal of Molecular Structure
Abstract
Abstract The novel N-(4-bromobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxin-6-amine compound is designed and subjected to structural studies, inhibition of sPLA2, and molecular docking. The compound was synthesized by condensation of 1,4-benzodioxan-6-amine and 4-bromobenzaldehyde and characterized by various spectral techniques. Single crystal X-ray diffraction analysis confirmed the 3D molecular structure and established the different intermolecular interactions responsible for the crystal structure stability. Further synthesized compound was evaluated for anti-inflammatory activity using sPLA2 inhibition by indirect hemolytic assay. The compound showed good inhibition against sPLA2 enzyme compared with standard diclofenac, which is validated by molecular docking with a −7.60 kcal/mol docking score.