利用对接工具研究四环素类抗生素与菠萝蛋白酶之间的相互作用

Gülgün Aylaz
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摘要

从菠萝茎中提取的菠萝蛋白酶是一种用于不同用途的复合酶。菠萝蛋白酶补充剂通常用于促进消化、改善循环系统,并因其止痛作用而缓解关节炎症状。不过,在某些有使用抗生素或出血风险的情况下,应限制使用菠萝蛋白酶或直接食用菠萝。为此,我们开展了这项研究,以说明抗生素与菠萝蛋白酶相互作用的机制。首先,在加州大学旧金山分校的Chimera可视化程序中制备了菠萝蛋白酶分子和地美环素、米诺环素和四环素抗生素。在 Auto Dock 分子建模工具包分子建模程序中对相互作用进行了监测。这些相互作用的自由结合能也在 Auto Dock 中进行了计算。分子建模结果显示,菠萝蛋白酶与地美环素、米诺环素、四环素等抗生素之间存在氢键和疏水相互作用。根据自由结合能计算,溴素与抗生素之间的这些相互作用在能量上是有利的。
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Tetrasiklin Antibiyotikleri ve Bromelain Enzimi Arasındaki Etkileşimlerin Kenetleme Araçları Kullanılarak İncelenmesi
Bromelain, extracted from the stem of the pineapple, is a complex enzyme used for different purposes. Bromelain supplements are often used to facilitate digestion, improve the circulatory system and relieve arthritis symptoms due to its pain relief. However, in some cases where there is a risk of antibiotic use or bleeding, the use of bromelain or direct consumption of pineapple should be limited. For this purpose, this study was carried out to show the mechanism by which the antibiotic bromelain interaction occurs. Firstly, the bromelain molecule and demeclocycline, minocycline, and tetracycline antibiotics were prepared in the UCSF Chimera visualizing program. The interactions were monitored in the Auto Dock Molecular Modelling Toolkit molecular modeling program. The free binding energies of these interactions were also calculated in Auto Dock. According the molecular modelling results, bromelain and demeclocycline, minocycline, tetracycline antibiotics were interact with hydrogen bonds and hydrophobic interactions. These interactions between bromelain and antibiotics were energetically favorable based on free binding energy calculations.
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