Synthesis, Crystal Structure and Docking Studies as Potential Anti-Inflammatory Agents of Novel Antipyrine Sulfanyl Derivatives

被引：8

作者：

Akhmadiev, Nail S. ^{[1
]}

Mescheryakova, Ekaterina S. ^{[1
]}

Akhmetova, Vnira R. ^{[1
]}

Khairullina, Veronica R. ^{[2
]}

Khalilov, Leonard M. ^{[1
]}

Ibragimov, Askhat G. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Petrochem & Catalysis, 141 Prospekt Octyabrya, Ufa 450075, Russia

[2] Bashkir State Univ, 32 Zaki Validi St, Ufa 450076, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1228卷

基金：

俄罗斯科学基金会;

关键词：

X-ray study; Antipyrine; Molecular docking; Thiomethylation reaction; Green synthesis; MOLECULAR DOCKING; SCORING FUNCTIONS; PYRAZOLONES; THIOLATION; AUTODOCK; SPEED;

D O I：

10.1016/j.molstruc.2020.129734

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 InCl3-catalyzed green synthesis of sulfanyl- and oxasulfanyl-substituted antipyrine derivatives (10 examples) through the thiomethylation of the substrate at the C(4)-H position by formaldehyde and thiols or alpha,omega-mercaptoalkanols in water has been first developed. An X-ray diffraction study of the structures and molecular packing of compounds 4a, 4c-e demonstrated that the extension of the substitution chain with one methylene unit for compound 4d versus compounds 4a, 4c, and 4e results in the formation of a 2D (network) instead of 1D motif (chains). Using the molecular docking method, objective assumptions were made about the selectivity of anti-inflammatory action for S- and O,S-derivatives of antipyrine. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：13

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