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.

中文翻译：

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N-(4-bromobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxin-6-amine：PLA2 的合成、晶体结构、对接和体外抑制

摘要 设计了新型N-(4-溴亚苄基)-2,3-二氢苯并[b][1,4]二恶英-6-胺化合物并进行了结构研究、sPLA2的抑制和分子对接。该化合物是通过 1,4-苯并二恶烷-6-胺和 4-溴苯甲醛缩合合成的，并通过各种光谱技术进行表征。单晶 X 射线衍射分析证实了 3D 分子结构，并建立了负责晶体结构稳定性的不同分子间相互作用。通过间接溶血测定，使用 sPLA2 抑制评估进一步合成的化合物的抗炎活性。与标准双氯芬酸相比，该化合物显示出对 sPLA2 酶的良好抑制，这通过分子对接验证，具有 -7.60 kcal/mol 对接评分。