相关实验视频

Updated: Jul 11, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

对人类和老鼠11β-基类固醇脱酶1的双A类似物具有明显的抑制强度:3D定量结构-活性关系和in silico分子对接分析

Han Lu¹, Shaowei Wang², Jingyi Zheng²

¹Department of Obstetrics and Gynecology, the Second Affiliated Hospital and Yuying Children's Hospital of Wenzhou Medical University, Wenzhou, Zhejiang 325027, China; Department of Anesthesiology and Perioperative Medicine, the Second Affiliated Hospital and Yuying Children's Hospital, Wenzhou, Zhejiang 325027, China; Key Laboratory of Pediatric Anesthesiology, Ministry of Education, Wenzhou, Zhejiang 325027, China; Key Laboratory of Anesthesiology of Zhejiang Province, Wenzhou Medical University, Wenzhou, Zhejiang 325027, China; Key Laboratory of Environment and Male Reproductive Medicine of Wenzhou, Key Laboratory of Structural Malformations in Children of Zhejiang Province, Zhejiang Province, China.

Ecotoxicology and environmental safety

|November 2, 2023

概括

双甲 (BPA) 相似物显示出11β-基固醇脱酶1 (11β-HSD1) 的多种抑制. 许多类似物是比BPA更强大的抑制剂,人类和老鼠酶之间的抑制模式不同.

科学领域:

内分泌学在内分泌学.
毒理学毒理学毒理学
生物化学生物化学

背景情况:

双A (BPA) 被广泛使用,促使开发类似物.
BPA类似物对11β-基类固醇脱酶1 (11β-HSD1) 的影响仍然在很大程度上未被描述.
11β-HSD1在调节皮质醇代谢中起着至关重要的作用,对代谢疾病有影响.

研究的目的:

研究BPA及其类似物对人类和老鼠11β-HSD1.1.的抑制作用.
为了比较BPA类似物作为11β-HSD1抑制剂的强度和结构-活性关系.
为了探索由BPA类似物抑制11β-HSD1的物种依赖差异.

主要方法:

使用人类和老鼠肝脏显微体进行酶抑制测定.
确定BPA和十种BPA类型的IC50值.
定量结构-活动关系 (QSAR) 分析,包括LogP,分子量和结合能量相关性.
3D QSAR药模拟. 这是一个很好的方法.

主要成果:

几种BPA类似物,包括双FL,Z和AF,与BPA相比,对人类11β-HSD1的抑制功效显著更高.
双Z,4,4'-thiodiphenol和双B是大鼠11β-HSD1.1的强有力的抑制剂.
抑制功效与LogP和分子量有明显的相关性,在人类和老鼠酶之间有所不同.
QSAR分析表明,最低约束能量和IC50值之间存在显著的正回归.

结论:

大多数评估的BPA类似物都是比BPA本身更强大的人类和老鼠11β-HSD1抑制剂.
通过BPA类似物抑制11β-HSD1取决于它们的化学结构和物种.
这些发现凸显了需要仔细评估BPA类型的生物活性,因为它们的潜在内分泌干扰作用.

关键词:

11β-氧类固醇脱酶 1 的含量双醇是一种双醇.皮质醇是一种皮质醇.对接分析对接分析葡萄糖皮质类皮质类药物

更多相关视频

Long-term Behavioral and Reproductive Consequences of Embryonic Exposure to Low-dose Toxicants

Long-term Behavioral and Reproductive Consequences of Embryonic Exposure to Low-dose Toxicants

Published on: March 6, 2018

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

相关概念视频

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...

The Equilibrium Binding Constant and Binding Strength

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium: