潜在的抗癌和抗氧化剂酸基化合成和对电子性质的计算研究
Mohammed A Assiri1, Akbar Ali2, Muhammad Ibrahim3
1Chemistry Department, Faculty of Science, King Khalid University P.O. Box 9004 Abha 61413 Saudi Arabia.
RSC advances
|July 21, 2023
概括
基于酸的化被合成并选用于抗癌和抗氧化特性. NBDH显示出强烈的抗氧化活性,而FBDH显示出显著的抗癌潜力,表明有前途的应用.
科学领域:
- 合成有机化学 合成有机化学
- 药品化学 药品化学 是一个
- 计算化学是一种计算化学.
背景情况:
- 自然产品的修饰对于发现具有治疗潜力的新化学实体至关重要.
- 劳里克酸衍生物为开发新型生物活性化合物提供了多功能支架.
研究的目的:
- 为了合成和描述基于酸的新型化: (E) -N'-(2-尼托乙烯) 基化 (NBDH), (E) -N'-(纳-1-甲基) 基化 (NMDH) 和 (E) -N'-(4-基化) 基化 (FBDH).
- 评估合成化合物的抗癌和抗氧化活性.
- 进行全面的计算分析,以了解它们的反应能力和潜在应用.
主要方法:
- 基于酸的化的合成和光谱表征 (FT-IR,UV-Vis).
- 在体外查使用DPPH抑制试验的抗氧化活性.
- 在体外查抗癌活性.
- 密度函数理论 (DFT) 的计算包括几何优化,MEP,FMO,NBO,ELF,LOL,GRP和NLO分析在B3LYP/6-311+G(d,p) 层面.
主要成果:
- NBDH表现出最高的DPPH抑制活性,表明强大的抗氧化剂潜力.
- FBDH表现出最高的抗癌活性,显示出最大的百分比活力.
- 计算分析证实了扩展的结合,分子内电荷转移,以及生物,电子和非线性光学 (NLO) 应用的巨大潜力.
结论:
- 合成的以酸为基础的化具有显著的抗氧化和抗癌特性.
- DFT计算提供了对结构-活动关系的洞察,并证实了NLO应用的潜力.
- 这些化合物是药物和材料科学领域进一步发展的有希望的候选物.
相关概念视频
01:27Local Anesthetics: Chemistry and Structure-Activity Relationship
4.5K
Local anesthetics (LAs) are drugs that induce a temporary loss of sensation in a limited body area, preventing pain. Cocaine was the first local anesthetic discovered in the late 19th century. Cocaine is a benzoic acid ester obtained from the leaves of coca shrubs and was often used for its psychotropic effects. Cocaine was first isolated in 1860 by Albert Niemann. Sigmund Freud studied the physiological actions of cocaine. Carl Koller later introduced it into clinical practice in 1884 as a...
4.5K
02:34Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
8.5K
The rate of acid-catalyzed hydration of alkenes depends on the alkene's structure, as the presence of alkyl substituents at the double bond can significantly influence the rate.
8.5K
01:18Aromatic Hydrocarbon Anions: Structural Overview
2.8K
Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
Due to the absence of continuous...
2.8K
02:23Alcohols from Carbonyl Compounds: Reduction
10.5K
Reduction is a simple strategy to convert a carbonyl group to a hydroxyl group. The three major pathways to reduce carbonyls to alcohols are catalytic hydrogenation, hydride reduction, and borane reduction.
Catalytic hydrogenation is similar to the reduction of an alkene or alkyne by adding H2 across the pi bond in the presence of transition metal catalysts like Raney Ni, Pd–C, Pt, or Ru. Aldehydes and ketones can be reduced by this method, often under mild to moderate heat (25–100°C) and...
Catalytic hydrogenation is similar to the reduction of an alkene or alkyne by adding H2 across the pi bond in the presence of transition metal catalysts like Raney Ni, Pd–C, Pt, or Ru. Aldehydes and ketones can be reduced by this method, often under mild to moderate heat (25–100°C) and...
10.5K
01:01Acid Halides to Carboxylic Acids: Hydrolysis
2.8K
Hydrolysis of acid halides is a nucleophilic acyl substitution reaction in which acid halides react with water to give carboxylic acids. The reaction occurs readily and does not require acid or a base catalyst.
As shown below, the mechanism involves a nucleophilic attack by water at the carbonyl carbon to form a tetrahedral intermediate. This is followed by the reformation of the carbon–oxygen π bond along with the departure of a halide ion. A final proton transfer step yields carboxylic...
As shown below, the mechanism involves a nucleophilic attack by water at the carbonyl carbon to form a tetrahedral intermediate. This is followed by the reformation of the carbon–oxygen π bond along with the departure of a halide ion. A final proton transfer step yields carboxylic...
2.8K
02:36Regioselectivity and Stereochemistry of Hydroboration
8.2K
A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...
8.2K