Crystal Structure and Molecular Docking of a Novel 4-(2-Acetonyl-selanyl-benzamido) Benzoic Acid as a Potential Anti-ischemic Stroke Candidate

被引：0

作者：

Feng Shu-Xiao ^{[1
]}

Wang Jun-Ling ^{[1
]}

Ma Jun-Ying ^{[1
]}

Yao Yong-Qiang ^{[2
]}

Yao Yi ^{[2
]}

机构：

[1] Henan Univ Sci & Technol, Coll Chem Engn & Pharmaceut, Luoyang 471023, Peoples R China

[2] Jiyuan Xijian Bio Med Sci & Technol Dev Co LTD, Jiyuan 454650, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2019年 / 38卷 / 08期

关键词：

ebselen derivatives; crystal structure; molecular docking; anti-ischemic stroke; EBSELEN;

D O I：

10.14102/j.cnki.0254-5861.2011-2248

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The title compound 4-(2-acetonyl-selanyl-benzamido) benzoic acid was synthesized and its structure was determined by NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P2(1)/n, with a = 5.18537(19), b = 18.9308(7), c = 16.6586(5) angstrom, beta = 95.857(3)degrees, V = 1626.72(10) angstrom(3), Z = 4, D-c = 1.536 g/cm(3),mu = 3.302 mm(-1), F(000) = 760, the final R = 0.0466 and wR = 0.1353 for 2308 observed reflections with I > 2 sigma(I). In silico docking studies were carried out to evaluate the anti-ischemic stroke activities for twenty-one ischemic stroke associated proteins by Autodock 4.2 software. The title compound has better activity against ischemic stroke than Ebselen.

引用

页码：1392 / 1397

页数：6

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