N -(4-bromobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxin-6-amine: Synthesis, crystal structure, docking and in -vitro inhibition of PLA2

被引：7

作者：

Hema, M. K. ^{[1
]}

ArunRenganathan, R. R. ^{[2
]}

Nanjundaswamy, S. ^{[3
]}

Karthik, C. S. ^{[3
]}

Mohammed, Yasser Hussein Issa ^{[4
]}

Alghamdi, Saad ^{[5
]}

Lokanath, N. K. ^{[1
]}

Rai, V. Ravishankar ^{[2
]}

Nagashree, S. ^{[3
]}

Mallu, P. ^{[3
]}

机构：

[1] Univ Mysore, Dept Studies Phys, Mysuru 570006, Karnataka, India

[2] Univ Mysore, Dept Studies Microbiol, Mysuru 570006, Karnataka, India

[3] JSS Sci & Technol Univ, Dept Chem, SJCE, Mysuru 570006, Karnataka, India

[4] Univ Hajjah, Fac Appl Sci Coll, Dept Biochem, Hajjah, Yemen

[5] Umm Al Qura Univ, Fac Appl Med Sci, Lab Med Dept, Mecca, Saudi Arabia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2020年 / 1218卷

关键词：

PHOSPHOLIPASE A(2); MOLECULAR DOCKING; ANTIINFLAMMATORY CANDIDATE; BIOLOGICAL EVALUATION; DERIVATIVES; MOIETY;

D O I：

10.1016/j.molstruc.2020.128441

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. © 2020

引用

页数：11

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