设计,合成,结构特征和抗氧化潜力新的化-化衍生物基于三醇和氧化:光谱,DFT和分子对接研究
Mariam A Abdo1, Safa A Badawy2, Ahmed A Fadda1
1Department of Chemistry, Faculty of Science, Mansoura University, El- Gomhoria Street, Mansoura, 35516, Egypt.
BMC chemistry
|December 24, 2025
概括
新型异环化合物显示出有前途的抗氧化活性. 这些含有三醇和氧化醇环的化-化衍生物被评估了它们的激素清除潜力和治疗应用.
科学领域:
- 药用化学 医学化学
- 有机合成 有机合成
- 计算化学的计算化学
背景情况:
- 氧化应激与许多疾病有关.
- 开发新的抗氧化剂对于治疗干预至关重要.
- 异环化合物具有不同的药理潜力.
研究的目的:
- 合成含有1,2,4-triazole和1,2,4-oxadiazole支架的新型化物-化衍生物.
- 评估合成化合物的体外抗氧化活性.
- 研究这些衍生物的结构-活性关系和潜在的治疗应用.
主要方法:
- 涉及凝结和循环反应的多步合成.
- 使用FTIR,1H NMR,13C NMR,元素和质量分析进行结构性表征.
- 通过DPPH激素清除试验进行体外抗氧化活性评估.
- 计算分析包括密度函数理论 (DFT) 和针对Keap1-Nrf2.2的分子对接.
主要成果:
- 成功合成和表征了九种新的化物-化衍生物 (MI-1到MI-9).
- 几种衍生品表现出显著的抗氧化活性,与 Askorbic 酸相比或优于它.
- DFT计算提供了对电子属性和MEP表面的见解.
- 分子对接揭示了与Keap1-Nrf2复合体的有利相互作用,表明Nrf2路径调节.
结论:
- 合成的异环化合物具有显著的抗氧化特性.
- 结构-活动关系分析支持它们作为治疗线索的潜力.
- 这些衍生物对调节Nrf2通路和对抗氧化应激有前途.
关键词:
1,2,4-氧化的衍生品 1,2,4-氧化的衍生品1,2,4-三醇衍生物 1,2,4-三醇衍生物具有抗氧化活性的抗氧化剂.密度函数理论 (DFT) 是一种密度函数理论.分子对接是分子对接.分子静电电位 (MEP) 是指分子静电电位.更多相关视频
07:12Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
6.6K
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
2.1K
相关概念视频
Aryldiazonium Salts to Azo Dyes: Diazo Coupling
3.6K
The reaction of weakly electrophilic aryldiazonium (also called arenediazonium) salts with highly activated aromatic compounds leads to the formation of products with an —N=N— link, called an azo linkage. This reaction, presented in Figure 1, is known as diazo coupling and occurs without the loss of the nitrogen atoms of the aryldiazonium salt. Highly activated aromatic compounds such as phenols or arylamines favor the diazo coupling reaction. The coupling generally occurs at the para...
3.6K
Structure-Activity Relationships and Drug Design
1.6K
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...
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...
1.6K
Diazonium Group Substitution: –OH and –H
3.2K
Nitrous acid, a weak acid, is prepared in situ via the reaction of sodium nitrite with a strong acid under cold conditions. This nitrous acid prepared in situ reacts with primary arylamines to form arenediazonium salts. Such reactions are known as diazotization reactions. As shown in Figure 1, the formation of arenediazonium salts begins with the decomposition of nitrous acid in an acidic solution to give nitrosonium ions.
3.2K
Structure of Conjugated Dienes
6.7K
Introduction
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the double...
6.7K
