相关实验视频

Updated: Sep 13, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Published on: October 26, 2015

设计,分子对接和抑制NF-κB活动的sinomenine杂交衍生物

Jian Tang¹, Chunbao Jiang², Yuling Zhu¹

¹School of Chinese Medicine, Bozhou University, Bozhou 236800, China.

Bioorganic & medicinal chemistry letters

|July 27, 2025

概括

合成了新的sinomenine混合衍生物,并测试了它们抑制核因子kappa-B (NF-κB) 途径的能力. 一些1-烯酸衍生物表明增强NF-κB抑制,其中一种化合物表现出最强的活性.

科学领域:

药用化学医学化学
分子生物学分子生物学
药理学药理学是指药理学的学科.

背景情况:

已知sinomenine可以抑制核因子kappa-B (NF-κB) 途径.
开发具有增强NF-κB抑制活性的新型化合物对于治疗进展至关重要.

研究的目的:

设计和合成新型的新型混合衍生品.
评估这些衍生物对NF-κB通路的抑制作用.
为潜在的治疗应用确定强大的NF-κB抑制剂.

主要方法:

与关键NF-κB蛋白 (1VKX,4KIK,6YMN) 相关的衍生物的计算对接 (AutoDock Vina).
用于虚拟查的分子动力学模拟.
通过赫克交叉合反应合成衍生物.
在HEK 293细胞中使用 luciferase 记者试验进行NF-κB抑制的体外评估.

主要成果:

合成了三系列的sinomenine杂交衍生物.
一些1-烯酸胺衍生物表现出比胺更强大的NF-κB抑制作用.
西诺胺系列的衍生品1-3比其他系列更有效.
衍生物3,一种1-乙烯酸衍生物,显示了最高的活性.

结论:

烯胺部分可以成功地引入sinomenine,以产生强大的NF-κB抑制剂.
1-烯酸胺衍生物代表了针对NF-κB通路的一类有前途的化合物.
衍生物3被确定为用于进一步研究NF-κB相关疾病的化合物.

关键词:

这是一种抗炎症药物.分子对接是分子对接.在 NF-κBB 中.基胺是一种基胺.这就是"sinomenine".

更多相关视频

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

相关概念视频

NF-κB-dependent Signaling Pathway

NF-κB-dependent Signaling Pathway

The transcription factor NF-κB was discovered in 1986 in the lab of Nobel laureate Professor David Baltimore, for its interaction with the immunoglobulin light chain enhancer in B-cells. After more than three decades of study, it is now evident that NF-κB regulates the expression of over 100 genes. Most of these genes play an essential role in the innate and adaptive immune responses as well as the inflammatory responses of animals.
NF-κB-dependent Signaling Mechanism
The...

Structure-Activity Relationships and Drug Design

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...

Co-activators and Co-repressors

Co-activators and Co-repressors

Gene transcription is regulated by the synergistic action of several proteins that form a complex at a gene regulatory site. This is observed in eukaryotes, where the regulation of gene expression is a complex process. Regulatory proteins in eukaryotes can broadly be classified into two types – regulators that bind directly to specific DNA sequences and co-regulators that associate with regulatory proteins but cannot directly bind to the DNA. These co-regulators are further divided into...