咪唑及其衍生物抗白念珠菌活性成分的量子化学和分子对接研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY
S. Slassi, H. Zaki, A. Amine, K. Yamni, M. Bouachrine
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引用次数: 1

摘要

以咪唑为基础的杂环化合物在药物应用和合成化学方面有着广阔的前景,因此目前研究较多。因此,许多作者报道了四种不同的基于咪唑的席夫碱配体L1-L4的合成、表征和光学性质。这些化合物已经得到了大量的研究,特别是它们对一种重要的人类致病真菌(白色念珠菌)的抗真菌特性。在本研究中,首先对咪唑的4个结构(L1、L2、L3和L4)进行了DFT量子化学计算,以确定它们的结构和电子性质,并了解结构与性质之间的相关性。在第二部分中,对活性最高和较低的化合物(L1和L4)及其靶蛋白进行了分子对接,以解释这些硅抗氧化特性的起源,并检查所研究的化合物与蛋白质相应氨基酸残基的可能结合模式。将理论结果与实验数据进行了比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans
Heterocyclic compounds based on Imidazole are very studied today because they are promising for pharmaceuticals applications and synthetic chemistry. Thus, the synthesis, characterization, and optical properties of four different Schiff bases ligands based on imidazole named L1-L4 has been reported by many authors. These compounds have been very studied especially their antifungal properties on an important fungal specie pathogenic for humans (Candida albicans). In this study, firstly the DFT quantum chemical calculations were performed on 4 structures based on Imidazole (L1, L2, L3 and L4) to determine their structural and electronic properties and to understand the correlation that exists between structure and their properties. In the second part, the molecular docking was carried out on the most and less active compounds (L1 and L4) with their targeted proteins to explain the origin of these in silico antioxidant properties and to examine the probable binding mode of the studied compounds with the corresponding amino acid residues of protein. The theoretical results were compared with experimental data.
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来源期刊
Physical Chemistry Research
Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
2.70
自引率
8.30%
发文量
18
期刊介绍: The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.
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