硫胺素(维生素 B1)、核黄素(维生素 B2)和参考抑制剂卡托普利对从羊血浆中纯化的血管紧张素转换酶的体外抑制作用和分子对接。

IF 2.5 4区 医学 Q3 ENDOCRINOLOGY & METABOLISM Archives of Physiology and Biochemistry Pub Date : 2024-07-10 DOI:10.1080/13813455.2024.2376814
Muhammed Haluk Ciftci, Vedat Turkoglu, Zehra Bas, Fatih Caglar Celikezen
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引用次数: 0

摘要

目的:血管紧张素转换酶(ACE,EC 3.4.15.1)是调节血压的一个非常重要的因素。此外,用天然化合物抑制 ACE 也是治疗高血压的一个非常重要的研究领域。我们从绵羊血浆中纯化并鉴定了 ACE。方法:采用亲和层析法从绵羊血浆中纯化出 ACE。研究了硫胺素和核黄素对 ACE 的影响。进行了分子对接研究,以了解硫胺素、核黄素和卡托普利与 ACE 的分子相互作用:结果:硫胺素、核黄素和卡托普利与 ACE 的纯化系数为 8636 倍。硫胺素、核黄素和卡托普利的结合能分别为-6.7 kcal/mol、-8.1 kcal/mol和-5.5 kcal/mol。硫胺素与 ASP:415、HIS:513 和 LYS:454 形成三个常规氢键。核黄素与 GLN:281、GLU:376、THR:282 和 TYR:520 形成四个常规氢键。卡托普利与 ARG:124 形成了两个常规氢键,与 TYR:62 和 ASN:85 形成了一个常规氢键,与 ASN:66 形成了一个碳氢键。分子对接结果显示,硫胺素、核黄素和卡托普利通过氢键和疏水作用与 ACE 相互作用。硫胺素和核黄素对 ACE 有明显的抑制作用。硫胺素、核黄素和卡托普利的 IC50 值分别为 960.56 µM、11.02 µM 和 1.60 nM。硫胺素、核黄素和卡托普利的 Ki 值分别为 1352.04 µM、12.30 µM 和 1.06 nM:这项研究认为,硫胺素和核黄素具有抑制 ACE 的作用,对高血压有预防和治疗作用。与卡托普利相比,硫胺素和核黄素的抑制作用较低,其 IC50 值较高。不过,如果将硫胺素和核黄素维生素的抑制作用与卡托普利进行比较,可以得出结论,它们可能是副作用较小的天然抑制剂。
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In vitro inhibitor effect and molecular docking of thiamine (vitamin B1), riboflavin (vitamin B2), and reference inhibitor captopril on angiotensin-converting enzyme purified from sheep plasma.

Objective: Angiotensin-converting enzyme (ACE, EC 3.4.15.1) is a very important factor in the regulation of blood pressure. Also, the inhibition of ACE with natural compounds has been a very important research area in the treatment of high blood pressure. ACE was purified and characterized from sheep plasma. Molecular docking studies and the inhibition effect of thiamine, riboflavin, and captopril on ACE were investigated.

Methods: Herein, ACE was purified from sheep plasma by affinity chromatography. The effect of thiamine and riboflavin on ACE was researched. Molecular docking studies were performed to understand the molecular interactions between thiamine, riboflavin, and captopril with ACE.

Results: The purification coefficient was found to be 8636 fold. The binding energy of thiamine, riboflavin, and captopril was found to be -6.7 kcal/mol, -8.1 kcal/mol, and -5.5 kcal/mol, respectively. Thiamine conformed to three conventional hydrogen bonds with ASP:415, HIS:513, and LYS:454. Riboflavin formed four conventional hydrogen bonds with GLN:281, GLU:376, THR:282, and TYR:520. Captopril formed two conventional hydrogen bonds with ARG:124, one conventional hydrogen bond with TYR:62 and ASN:85, and one carbon-hydrogen bond with ASN:66. Molecular docking results showed that thiamine, riboflavin, and captopril interacted with ACE through hydrogen bonding and hydrophobic interactions. Thiamine and riboflavin indicated significant inhibition effects on ACE. The IC50 values of thiamine, riboflavin, and captopril were found as 960.56 µM, 11.02 µM, and 1.60 nM, respectively. Ki values for thiamine, riboflavin, and captopril were determined as 1352.04 µM, 12.30 µM, and 1.06 nM, respectively.

Conclusion: In this work, it was concluded that thiamine and riboflavin may have preventive and therapeutical impacts against high blood pressure with their ACE inhibitor effect. Thiamine and riboflavin showed a lower inhibitory effect with a higher IC50 than captopril. However, when the inhibitory effect of thiamine and riboflavin vitamins is compared to captopril, it is concluded that they may be natural inhibitors with fewer side effects.

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来源期刊
Archives of Physiology and Biochemistry
Archives of Physiology and Biochemistry ENDOCRINOLOGY & METABOLISM-PHYSIOLOGY
CiteScore
6.90
自引率
3.30%
发文量
21
期刊介绍: Archives of Physiology and Biochemistry: The Journal of Metabolic Diseases is an international peer-reviewed journal which has been relaunched to meet the increasing demand for integrated publication on molecular, biochemical and cellular aspects of metabolic diseases, as well as clinical and therapeutic strategies for their treatment. It publishes full-length original articles, rapid papers, reviews and mini-reviews on selected topics. It is the overall goal of the journal to disseminate novel approaches to an improved understanding of major metabolic disorders. The scope encompasses all topics related to the molecular and cellular pathophysiology of metabolic diseases like obesity, type 2 diabetes and the metabolic syndrome, and their associated complications. Clinical studies are considered as an integral part of the Journal and should be related to one of the following topics: -Dysregulation of hormone receptors and signal transduction -Contribution of gene variants and gene regulatory processes -Impairment of intermediary metabolism at the cellular level -Secretion and metabolism of peptides and other factors that mediate cellular crosstalk -Therapeutic strategies for managing metabolic diseases Special issues dedicated to topics in the field will be published regularly.
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