STUDY OF THE INHIBITORY EFFECTS OF VITAMIN E DERIVATIVES ON MITOCHONDRIAL COMPLEX II SUBUNIT USING MOLECULAR DOCKING

Q2 Pharmacology, Toxicology and Pharmaceutics

International Journal of Applied Pharmaceutics Pub Date : 2024-05-07 DOI:10.22159/ijap.2024v16i3.50040

Irma Ratna Kartika, Teni Ernawati, S. A. Jusman, M. Sadikin

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引用次数: 0

Abstract

Objective: The goal of this study was to create vitamin E derivatives and explore their potential anticancer properties using a computational approach. Methods: The Steglich method was used for the synthesis of the vitamin E-fatty acid (pentanoic acid, heptanoic acid, and octanoic acid) derivatives, with N,N'-dicyclohexylcarbodiimide (DCC) and 4-dimethylaminopyridine (DMAP) as the catalysts. The structure of the synthesized products was determined by ultraviolet-visible (UV-Vis) spectroscopy, fourier transform infrared (FTIR) spectroscopy, and liquid chromatography-mass spectrometry (LC-MS). Molecular docking was carried out on the succinate dehydrogenase (SDH) enzyme using AutoDockTools. Results: α–Tocopherol pentanoate (α–TP), α–tocopherol heptanoate (α–TH), and α–tocopherol octanoate (α–TO) were the three vitamin E derivatives synthesized in this study. Based on the results of molecular docking, the novel compounds (α–TP, α–TH, and α–TO) generated bond energies of-10.57,-9.61, and-9.20 kcal/mol, respectively. Conclusion: All newly synthesized compounds exhibited lower binding affinity values than α–tocopherol (α–T). This confirms that these compounds might not provide greater advantages than α-tocopherol in terms of inhibitory effects on mitochondrial complex II (CII).

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利用分子对接研究维生素 e 衍生物对线粒体复合体 II 亚基的抑制作用

目的：本研究的目的是利用计算方法创建维生素 E 衍生物并探索其潜在的抗癌特性：本研究的目的是利用计算方法创建维生素 E 衍生物并探索其潜在的抗癌特性：以N,N'-二环己基碳二亚胺（DCC）和4-二甲氨基吡啶（DMAP）为催化剂，采用Steglich法合成维生素E-脂肪酸（戊酸、庚酸和辛酸）衍生物。合成产物的结构通过紫外-可见（UV-Vis）光谱、傅立叶变换红外（FTIR）光谱和液相色谱-质谱（LC-MS）测定。结果：α-生育酚戊酸酯（α-TP）、α-生育酚庚酸酯（α-TH）和α-生育酚辛酸酯（α-TO）是本研究合成的三种维生素 E 衍生物。根据分子对接的结果，新型化合物（α-TP、α-TH 和 α-TO）产生的键能分别为-10.57、-9.61 和-9.20 kcal/mol：结论：所有新合成的化合物的结合亲和值都低于α-生育酚（α-T）。这证明这些化合物对线粒体复合体 II（CII）的抑制作用可能并不比α-生育酚更强。

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

International Journal of Applied Pharmaceutics Pharmacology, Toxicology and Pharmaceutics-Pharmacology, Toxicology and Pharmaceutics (miscellaneous)

CiteScore

1.40

自引率

0.00%

发文量

219

期刊介绍： International Journal of Applied Pharmaceutics (Int J App Pharm) is a peer-reviewed, bimonthly (onward March 2017) open access journal devoted to the excellence and research in the pure pharmaceutics. This Journal publishes original research work that contributes significantly to further the scientific knowledge in conventional dosage forms, formulation development and characterization, controlled and novel drug delivery, biopharmaceutics, pharmacokinetics, molecular drug design, polymer-based drug delivery, nanotechnology, nanocarrier based drug delivery, novel routes and modes of delivery; responsive delivery systems, prodrug design, development and characterization of the targeted drug delivery systems, ligand carrier interactions etc. However, the other areas which are related to the pharmaceutics are also entertained includes physical pharmacy and API (active pharmaceutical ingredients) analysis. The Journal publishes original research work either as a Original Article or as a Short Communication. Review Articles on a current topic in the said fields are also considered for publication in the Journal.