In silico antibacterial, anticancer, antioxidant, antidiabetic activity predictions of the dual organic peroxide 2,5-dimethyl-2,5-di(tert-butyl peroxyl)hexane

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
M. Abd El-Wahab, M.G. El-Desouky
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引用次数: 0

Abstract

In this search organic peroxide has been studied for its potential biological activities in various fields, including medicine and biotechnology. Molecular docking studies have been conducted to predict the binding between organic peroxide and certain biological targets, such as the breast cancer receptor 3hb5-oxidoreductase and the prostate cancer mutant 2q7k-Hormone. The docking results indicate potential interactions between peroxide and these targets. In addition to its potential cytotoxic activity, organic peroxide has been investigated for its antidiabetic activity. The docking results suggest that peroxide binds to the active site of enzymes involved in diabetes, such as α-amylase, pancreatic lipase, and β-glucosidase, with low binding energies. This indicates a potential role for peroxide in the treatment of diabetes. Furthermore, the interaction between peroxide and the antioxidant protein IHD2 (2HCK) has been explored. These computational studies suggest a possible pharmacological role for peroxide in the treatment of Helicobacter pylori (H. pylori) infection. The docking energy between peroxide and Helicobacter pylori adhesin HopQ type I bound to the N-terminal domain of human CEACAM1 indicates that peroxide could be a potential target to inhibit H. pylori infection. It’s important to note that these findings are based on computational methods and molecular docking studies. Further research, including in vitro and in vivo experiments, would be necessary to validate these findings and fully understand the potential benefits and limitations of peroxide in these applications.
2,5-二甲基-2,5-二(叔丁基过氧化物)己烷双重有机过氧化物的抗菌、抗癌、抗氧化和抗糖尿病活性的硅学预测
在这项研究中,人们对有机过氧化物在医学和生物技术等多个领域的潜在生物活性进行了研究。为了预测有机过氧化物与某些生物靶标(如乳腺癌受体 3hb5-oxidoreductase 和前列腺癌突变体 2q7k-Hormone)的结合情况,进行了分子对接研究。对接结果表明,过氧化物与这些靶标之间存在潜在的相互作用。除了潜在的细胞毒性活性外,有机过氧化物还被研究用于抗糖尿病活性。对接结果表明,过氧化物能以较低的结合能量与α-淀粉酶、胰脂肪酶和β-葡萄糖苷酶等糖尿病相关酶的活性位点结合。这表明过氧化物在治疗糖尿病方面具有潜在作用。此外,还探讨了过氧化物与抗氧化蛋白 IHD2 (2HCK) 之间的相互作用。这些计算研究表明,过氧化物在治疗幽门螺旋杆菌(H. pylori)感染方面可能具有药理作用。过氧化物与人 CEACAM1 N 端结构域结合的幽门螺旋杆菌粘附素 HopQ I 型之间的对接能表明,过氧化物可能是抑制幽门螺旋杆菌感染的潜在靶点。值得注意的是,这些发现是基于计算方法和分子对接研究得出的。要验证这些发现并充分了解过氧化物在这些应用中的潜在益处和局限性,还需要进一步的研究,包括体外和体内实验。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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