Alkaloids Isolated from Vepris glandulosa with Antidiabetic Properties: An In Vitro and In Silico Analysis.

IF 2.3 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Chemistry & Biodiversity Pub Date : 2024-11-04 DOI:10.1002/cbdv.202401515
Prince Ojuka, Charles O Ochieng, Wilberforce Ndarawit, Daniel W Nyongesa, Justus Mukavi, James Nyabuga Nyariki, Seth Apollo, Cleydson B R Santos, Njogu M Kimani
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Abstract

Diabetes is a major global health issue and as current treatments fail, the search for new antidiabetic drugs is crucial. This investigation, focusing on identifying potential antidiabetic compounds from the endangered plant species Vepris glandulosa, led to the isolation of two known alkaloids, choisyine acetate (1) and choisyine (2). The study established the in vitro inhibitory activities and in silico molecular interaction of the two alkaloids with α-amylase based on IC50 values, Linewaever-Burk/Dixon plot kinetic analyses and Molecular docking, respectively. The α-amylase inhibition assay revealed noncompetitive inhibition for both compounds with IC50 and Ki values of 4.74±0.17 and 4.75 mM for compound 1, and 11.29±0.44 and 12.37 mM for compound 2, respectively. In comparison, the standard drug acarbose displayed a competitive mode of inhibition, with IC50 and Ki values of 11.99±0.02 and 12.68 mM, respectively. The binding affinities with α-amylase were -6.42 and -6.07 kcal/mol for compounds 1 and 2, respectively relative to acarbose -8.03 Kcal/mol. Moreover, the predicted physicochemical and ADMET properties of these two compounds justified their potential as lead compounds for drug discovery. These compounds demonstrated remarkable inhibition potential comparable to the standard drug, highlighting their potential as viable alternatives in the management of diabetes.

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从 Vepris glandulosa 中分离出的具有抗糖尿病特性的生物碱:体外和硅学分析
糖尿病是一个重大的全球健康问题,由于目前的治疗方法无效,寻找新的抗糖尿病药物至关重要。这项研究的重点是从濒危植物物种 Vepris glandulosa 中鉴定潜在的抗糖尿病化合物,最终分离出了两种已知的生物碱:醋酸雏菊碱(1)和雏菊碱(2)。研究根据 IC50 值、Linewaever-Burk/Dixon 图动力学分析和分子对接,分别确定了这两种生物碱的体外抑制活性以及与 α 淀粉酶的硅学分子相互作用。α-淀粉酶抑制实验表明,这两种生物碱对α-淀粉酶具有非竞争性抑制作用,化合物1的IC50和Ki值分别为4.74±0.17和4.75 mM,化合物2的IC50和Ki值分别为11.29±0.44和12.37 mM。相比之下,标准药物阿卡波糖显示出竞争性抑制模式,IC50 和 Ki 值分别为 11.99±0.02 和 12.68 mM。相对于阿卡波糖-8.03 Kcal/mol的结合亲和力,化合物1和2与α-淀粉酶的结合亲和力分别为-6.42和-6.07 kcal/mol。此外,这两种化合物的预测理化和 ADMET 特性证明了它们作为药物发现先导化合物的潜力。这些化合物表现出了与标准药物相当的显著抑制潜力,突显了它们作为治疗糖尿病的可行替代品的潜力。
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来源期刊
Chemistry & Biodiversity
Chemistry & Biodiversity 环境科学-化学综合
CiteScore
3.40
自引率
10.30%
发文量
475
审稿时长
2.6 months
期刊介绍: Chemistry & Biodiversity serves as a high-quality publishing forum covering a wide range of biorelevant topics for a truly international audience. This journal publishes both field-specific and interdisciplinary contributions on all aspects of biologically relevant chemistry research in the form of full-length original papers, short communications, invited reviews, and commentaries. It covers all research fields straddling the border between the chemical and biological sciences, with the ultimate goal of broadening our understanding of how nature works at a molecular level. Since 2017, Chemistry & Biodiversity is published in an online-only format.
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