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相关概念视频

Hepatic Drug Clearance: Role of Transporters01:14

Hepatic Drug Clearance: Role of Transporters

31
In the liver and bile canaliculi, influx and efflux transporters modification can influence intrinsic clearance. Transporters play a significant role in moving drugs within liver cells. Elaborate models, such as the Biopharmaceutical Classification System (BCS), are essential to relate transporters to drug disposition. This system categorizes drugs into four classes based on solubility and permeability, providing insights into elimination routes and the effects of transporters following oral...
31
Carrier-Mediated Transport01:06

Carrier-Mediated Transport

225
Carrier-mediated transport is a pivotal process in drug absorption, particularly for lipid-insoluble drugs, and encompasses facilitated diffusion and active transport. Facilitated diffusion allows drugs to move along their concentration gradient without energy expenditure, while active transport utilizes ATP to drive drug movement against this gradient.
Active transport involves two types of membrane-spanning transporters: uptake and efflux. Uptake transporters are expressed in the small...
225
Physiological Pharmacokinetic Models: Incorporating Hepatic Transporter-Mediated Clearance01:07

Physiological Pharmacokinetic Models: Incorporating Hepatic Transporter-Mediated Clearance

23
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,...
23
Adrenergic Agonists: Chemistry and Structure-Activity Relationship01:16

Adrenergic Agonists: Chemistry and Structure-Activity Relationship

2.5K
Adrenergic agonists' structure-activity relationship (SAR) determines their selectivity and efficacy. These agonists comprise a phenylethylamine moiety with an aromatic ring and an ethylamine side chain.
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of...
2.5K
Adrenergic Antagonists: Chemistry and Classification of ɑ-Receptor Blockers01:17

Adrenergic Antagonists: Chemistry and Classification of ɑ-Receptor Blockers

774
Adrenergic antagonists, or sympatholytics, inhibit adrenoceptor activation driven by catecholamines or agonists. Based on their adrenoceptor specificity, adrenergic blockers can be categorized into two primary groups: α-adrenergic blockers (α-blockers) and β-adrenergic blockers (β-blockers). α-blockers interact with α1 and α2 subtypes of α-adrenoceptors.
Nonselective α-blockers: Nonselective α-blockers contain haloalkylamine or imidazoline...
774
Time Course of Drug Effect01:14

Time Course of Drug Effect

1.8K
The progression of a drug's impact can be analyzed by examining both the concentration-time course and the effect-time course. The concentration-time course is determined by the drug's half-life and is influenced by factors such as its pharmacokinetics, including absorption, distribution, metabolism, and elimination. The effect of the drug is often related to its concentration in the plasma and is calculated using the maximum drug effect and the plasma concentration that generates 50...
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相关实验视频

Updated: May 20, 2025

An Intestine/Liver Microphysiological System for Drug Pharmacokinetic and Toxicological Assessment
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为ATC药物类别改进的ADME配置文件.

Luca Menestrina1, Raquel Parrondo-Pizarro1,2, Ismael Gómez1

  • 1Chemotargets SL, Parc Cientific de Barcelona, Baldiri Reixac 4 (TR-03), 08028 Barcelona, Catalonia, Spain.

Pharmaceutics
|March 27, 2025
PubMed
概括

本研究引入了机器学习模型,用于定义特定治疗指示的独特药物特性概况,完善吸收,分布,新陈代谢和分泌 (ADME) 概况,以更好地设计药物.

关键词:
ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME人工智能药物发现人工智能/ML模型空中交通管制局的分类.药物类别 药物类别 药物类别生成化学 生成化学药物动力学 药物动力学物理化学特性 物理化学特性

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科学领域:

  • 药用化学 医学化学
  • 计算化学计算化学
  • 药理学 药理学是指药理学的学科.

背景情况:

  • 生成化学旨在创造具有良好的药物动力学特性的新,强效和选择性的候选药物.
  • 已确定的吸收,分布,新陈代谢和分泌 (ADME) 属性范围在药物发现中被广泛应用.
  • 特定的治疗指示和施用途径需要量身定制的药物特性概况.

研究的目的:

  • 开发和验证机器学习 (ML) 模型,用于预测小分子的物理化学和ADME特性.
  • 分析不同药物类别的ADME财产分布.
  • 建立精细的ADME配置文件,以指导新型药物设计.

主要方法:

  • 开发一个方法管道,用于构建和验证ML模型.
  • 使用公开可用的物理化学和ADME特性数据集.
  • 在14个药物类别中对预测与实验ADME数据进行比较分析.

主要成果:

  • 通过解剖学,治疗和化学 (ATC) 药物分类观察到ADME属性分布的显著变化.
  • 对于大多数ADME属性,ML模型的预测与实验数据有很好的一致性.
  • 在各种药物类别中确定了不同的ADME配置文件.

结论:

  • 针对ATC药物类别的精细ADME配置文件可以指导结构的*de novo*生成.
  • 这种方法支持为特定的治疗目标量身定制的先进候选药物的设计.
  • 这项研究为在发现计划中以数据驱动优化药物特性提供了一个框架.