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Updated: Jul 5, 2025

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

Published on: May 9, 2025

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用动力学和热力学结合计算来改进药物设计中的AlphaFold模型的计算工作流程:关于未解决的人类非活性腺A3受体的案例研究

Margarita Stampelou1, Graham Ladds2, Antonios Kolocouris1

  • 1Laboratory of Medicinal Chemistry, Section of Pharmaceutical Chemistry, Department of Pharmacy, School of Health Sciences, National and Kapodistrian University of Athens, Panepistimiopolis-Zografou, 15771 Athens, Greece.

The journal of physical chemistry. B
|January 18, 2024
PubMed
概括

这项研究开发了一种结合热力学和动力学数据的计算工作流程,以预测药物与G蛋白结合受体 (GPCRs) 的结合. 优化AlphaFold模型改善了对连接体结合亲和力和停留时间的预测,有助于药物发现.

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Adrenergic Agonists: Chemistry and Structure-Activity Relationship

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.
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Physiological models with protein binding in pharmacokinetics offer a sophisticated approach to understanding drug disposition. These models consider drug-protein interactions, enabling them to effectively predict drug concentrations in different organs and tissues. This precision aids in accurate drug dosing, providing a significant advantage over conventional models. A key process within these models is equilibration, which ensures that drug concentrations achieve a steady state within the...
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