相关实验视频

Updated: Jan 11, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

通过分子对接-虚拟选,分子动力学模拟,MM/GBSA,DFT和ADMET计算来识别潜在的天然止痛化合物

Samira Hossaini Alhashemi¹, Fateme Zare^2,3, Sara Sadeghian⁴

¹Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran.

Scientific reports

|November 14, 2025

概括

计算分析确定了药用植物中的阿比基宁,凯姆菲罗尔和奎尔素是循环氧基因酶-2 (COX-2) 的强有力的抑制剂,这表明它们在缓解疼痛和炎症方面的作用.

科学领域:

药理学和计算化学
自然产品药物发现药物发现

背景情况:

药用植物是一种丰富的化合物来源,具有潜在的治疗益处.
了解植物化合物的分子作用机制对于药物开发至关重要.

研究的目的:

使用in silico方法识别具有止痛和抗炎功能的药用植物生物活性化合物.
研究这些化合物与疼痛和炎症通路中的关键受体的相互作用.

主要方法:

对抗疼痛和炎症受体的植物化学物质的交叉对接分析.
药理动力学和毒性评估.
密度函数理论 (DFT) 的计算.
分子动力学 (MD) 模拟.分子动力学 (MD) 模拟.
MM/GBSA 有约束力的自由能源计算.

主要成果:

阿皮基宁,凯姆菲罗尔和奎尔塞丁对循环氧化酶-2 (COX-2) 受体具有很高的亲和力.
这些化合物表现出有利的药理动力学和安全性.
医学模拟证实了COX-2和已识别的化合物之间的复合物的稳定性.
原蛋白表现出特别有利的与COX-2结合的自由能量.

结论:

原蛋白,凯姆菲罗尔和奎尔塞丁是潜在的生物活性剂,有助于研究药用植物的止痛和抗炎作用.
In silico方法对于加速从自然来源发现特定的治疗化合物是有价值的.

关键词:

接收人接收人抗炎药物抗炎药物抗炎药物在 DFT 方面,它是最重要的.在MM/GBSA中使用.分子对接是分子对接.分子动力学模拟模型这是一种缓解疼痛的药物.植物植物植物植物植物.虚拟选是一个虚拟的选.

更多相关视频

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

Author Spotlight: Exploring ShiDuGao's Multi-Target Approach in Anus Eczema Treatment

Author Spotlight: Exploring ShiDuGao's Multi-Target Approach in Anus Eczema Treatment

Published on: January 12, 2024

相关概念视频

Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

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...