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相关概念视频

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism

291
Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
291
Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry01:20

Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry

179
Orally administered drugs primarily enter the systemic circulation via passive diffusion through the intestinal membranes. The drug's absorption is influenced by drug stability in the gastrointestinal GI tract, membrane permeability, the surface area available for absorption, luminal drug concentration, and residence time in the lumen. Drug permeability can be enhanced by adjusting the lipophilicity, polarity, or molecular size of the drug, promoting its passive transport across intestinal...
179
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

679
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...
679
Analysis of Population Pharmacokinetic Data01:12

Analysis of Population Pharmacokinetic Data

240
Analysis of population pharmacokinetic data involves studying the behavior of drugs within diverse populations to understand their pharmacokinetic parameters. Traditional pharmacokinetic methods typically involve collecting samples from a few individuals and estimating these parameters. While these methods are commonly used, they have limitations in capturing the variability in drug response among individuals or heterogeneous populations. Population pharmacokinetics is employed to address these...
240
Mechanistic Models: Compartment Models in Individual and Population Analysis01:23

Mechanistic Models: Compartment Models in Individual and Population Analysis

33
Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
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相关实验视频

Updated: Jun 14, 2025

A Method to Study the C924T Polymorphism of the Thromboxane A2 Receptor Gene
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使用机器学习潜力重新审视阿司匹林多态稳定性

Shinnosuke Hattori1, Qiang Zhu2

  • 1Advanced Research Laboratory, Research Platform, Sony Group Corporation, 4-14-1 Asahi-cho, Atsugi-shi 243-0014, Japan.

ACS omega
|September 2, 2024
PubMed
概括

这项研究揭示了阿司匹林形式I在室温下比形式II更稳定,这要归功于无调效应和旋转. 这种计算方法促进了对有机晶体多态性的理解.

科学领域:

  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.
  • 固态化学 固态化学

背景情况:

  • 有机晶体中的多态性,如阿司匹林,显著影响材料特性.
  • 准确预测不同多态的自由能量稳定性仍然是一个挑战.
  • 以前的模拟经常无法捕捉稳定性排名至关重要的微妙能量差异.

研究的目的:

  • 以计算方式确定阿司匹林形式I和形式II之间的自由能量差异.
  • 为了研究无和效应和分子动力学在多态稳定性中的作用.
  • 建立一种可靠的方法来预测有机系统中的晶体稳定性.

主要方法:

  • 为阿司匹林开发神经网络原子间潜力 (NNIP) 模型.
  • 使用多种配置训练NNIP模型,以准确模拟晶体动力学.
  • 在大型超级细胞 (512个分子) 中使用热力学集成与无和效应.

主要成果:

  • 证明阿司匹林I型在300K (0.741.83 kJ/mol/分子) 时比II型更稳定.
  • 强调了无调效应和旋转在确定稳定性的关键重要性.
  • 与观察到的热膨胀行为相关的自由能量差异.

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A Machine Learning Approach to Design an Efficient Selective Screening of Mild Cognitive Impairment
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Using Multiple Light Scattering to Examine the Stability of Phyllanthus emblica L. Extracts Obtained with Different Extraction Methods
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结论:

  • 在环境条件下,阿司匹林形式I表现出比形式II更高的热力学稳定性.
  • 计算策略,包括无调效应,为有机晶体多态性提供了准确的预测.
  • 这些发现为药物设计和材料科学中的稳定性研究提供了有希望的方法.