Potential antioxidant and antiradical agents from Allium ascalonicum: Superoxide dismutase and density functional theory in silico studies.

IF 1.4 Q3 Pharmacology, Toxicology and Pharmaceutics Journal of Advanced Pharmaceutical Technology & Research Pub Date : 2024-07-01 Epub Date: 2024-07-22 DOI:10.4103/japtr.japtr_525_23
Dwipa Ajiati, Dadan Sumiarsa, Meiny Faudah Amin, Dikdik Kurnia
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Abstract

Antioxidants are compounds that can inhibit excessive free radical reactions in the body. Excessive free radicals can cause system imbalances in the body which can trigger oxidative stress and cause serious illness. The limitations of antioxidants in the body can be overcome by consuming safe natural additional antioxidants that can be obtained from natural products. Isolating compounds of Allium ascalonicum leaves as antioxidant and antiradical agents in inhibiting excessive free radicals by in vitro and in silico. The extracted compounds were purified by column chromatography. The compounds obtained were then characterized using ultraviolet, infrared, NMR, and mass spectrometry. Determination of antioxidant activity was carried out by in vitro using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and the non-enzymatic superoxide dismutase (SOD) methods. The in silico study used the density functional theory (DFT) calculation method with global descriptive parameters (GDP), donor acceptor map (DAM), and frontier molecular orbitals (FMO) analysis. Three compounds have been isolated, of which compound 1 is a new compound. In the DPPH method, compound 1 has more strong antioxidant activity than others, as well as in the non-enzymatic SOD method. Whereas, in the DFT calculation shows that compound 1 has the best reactivity and stability between other compounds and was categorized as the best antiradical. Compound 1 has the highest antioxidant activity compared to the other compounds by in vitro both the DPPH and non-enzymatic SOD methods. In silico, compound 1 has the potential as the best antiradical.

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薤白中潜在的抗氧化剂和抗自由基剂:超氧化物歧化酶和密度泛函理论硅学研究。
抗氧化剂是一种能抑制体内过多自由基反应的化合物。过多的自由基会导致体内系统失衡,从而引发氧化应激,导致严重疾病。人体中抗氧化剂的局限性可以通过摄入安全的天然额外抗氧化剂来克服,这些抗氧化剂可以从天然产品中获得。通过体外和硅学研究,分离出作为抗氧化剂和抗自由基剂的薤白叶化合物,以抑制过量的自由基。提取的化合物通过柱层析进行纯化。然后利用紫外线、红外线、核磁共振和质谱对获得的化合物进行表征。抗氧化活性的测定采用体外 2,2-二苯基-1-苦基肼(DPPH)和非酶促超氧化物歧化酶(SOD)法。硅学研究采用了密度泛函理论(DFT)计算方法,包括全局描述参数(GDP)、供体受体图(DAM)和前沿分子轨道(FMO)分析。已分离出三种化合物,其中化合物 1 是一种新化合物。在 DPPH 法和非酶 SOD 法中,化合物 1 都比其他化合物具有更强的抗氧化活性。而在 DFT 计算中,化合物 1 的反应活性和稳定性在其他化合物中最好,被归类为最佳抗自由基化合物。在体外 DPPH 和非酶 SOD 法中,化合物 1 与其他化合物相比具有最高的抗氧化活性。在硅学中,化合物 1 有潜力成为最佳抗自由基化合物。
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来源期刊
CiteScore
2.00
自引率
7.10%
发文量
44
审稿时长
20 weeks
期刊介绍: Journal of Advanced Pharmaceutical Technology & Research (JAPTR) is an Official Publication of Society of Pharmaceutical Education & Research™. It is an international journal published Quarterly. Journal of Advanced Pharmaceutical Technology & Research (JAPTR) is available in online and print version. It is a peer reviewed journal aiming to communicate high quality original research work, reviews, short communications, case report, Ethics Forum, Education Forum and Letter to editor that contribute significantly to further the scientific knowledge related to the field of Pharmacy i.e. Pharmaceutics, Pharmacology, Pharmacognosy, Pharmaceutical Chemistry. Articles with timely interest and newer research concepts will be given more preference.
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