Experimental and Computational Studies of Intermolecular Interactions Analysis of Cyanopyridine Derivative and its Application in Anti-inflammatory Activities

IF 0.7 4区化学 Q4 CRYSTALLOGRAPHY

Journal of Chemical Crystallography Pub Date : 2025-12-16 DOI:10.1007/s10870-025-01075-0

Manima Mishra, Amit Jaiswal, Arun Kumar, Pramod Kumar, Murli Dhar Mitra, Ranjeet Kumar

引用次数: 0

Abstract

Here, synthesis and characterization of cyanopyridine derivative have been carried out for intermolecular interactions analysis and its application for insilico anti-inflammtory activity. The intermolecular interactions analysis has been carried out by X-ray crystallography, noncovalent interactions calculation (NCI), Hirshfeld surface analysis and QTAIM calculation. Further, we have also done molecular docking for anti-inflammatory activities.

Graphical Abstract

查看原文本刊更多论文

氰吡啶衍生物分子间相互作用分析及其抗炎应用的实验与计算研究

本文对氰吡啶衍生物的合成和表征进行了分子间相互作用分析及其在硅抗炎活性方面的应用。通过x射线晶体学、非共价相互作用计算（NCI）、Hirshfeld表面分析和QTAIM计算进行了分子间相互作用分析。此外，我们还对抗炎活性进行了分子对接。图形抽象

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Chemical Crystallography 化学-光谱学

CiteScore

1.50

自引率

12.50%

发文量

审稿时长

6.3 months

期刊介绍： Journal of Chemical Crystallography is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Timely research reports detail topics in crystal chemistry and physics and their relation to problems of molecular structure; structural studies of solids, liquids, gases, and solutions involving spectroscopic, spectrometric, X-ray, and electron and neutron diffraction; and theoretical studies.