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Updated: Jul 15, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
00:05

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

Published on: August 28, 2019

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双类类似物抑制人类和老鼠的17β-基类固醇脱酶1: 3D-定量结构-活性关系 (3D-QSAR) 和in silico对接分析

Sailing Chen1, Shaowei Wang1, Jingyi Zheng2

  • 1Department of Obstetrics and Gynecology, The Second Affiliated Hospital and Yuying Children's Hospital of Wenzhou Medical University, Wenzhou, Zhejiang, 325027, China.

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
|September 27, 2023
PubMed
概括

某些双醇抑制了17β-基类固醇脱酶1 (17β-HSD1) 酶,这对于雌激素的产生至关重要. 这项研究确定了影响这种抑制的关键结构因素,为内分泌干扰机制提供了洞察力.

关键词:
在17β-HSD1中.3D-QSAR 是一个3D-QSAR.这是一个自动码头.双醇是一种双醇.类固醇的产生.

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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.
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Drug transporters are critical in drug absorption, distribution, and excretion processes. They should be included in physiological-based pharmacokinetic (PBPK) models, which help predict human drug disposition. However, predicting this is challenging during drug development, especially when liver transport is involved. However, with a realistic representation of body transport processes, an accurate model may be possible.
A recent model describes pravastatin's hepatobiliary excretion,...
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