枣多酚通过多种酶靶点抗白色念珠菌的作用

Q3 Biochemistry, Genetics and Molecular Biology

Biointerface Research in Applied Chemistry Pub Date : 2022-10-31 DOI:10.33263/briac134.386

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引用次数: 1

摘要

白色念珠菌(C. albicans)长期以来被认为是念珠菌病和全身性疾病等各种疾病的病因，并加剧免疫功能低下患者的症状。白色念珠菌具有可作为药物靶点的酶，以降低其致病性并根除真菌。本研究旨在通过分子对接模拟研究红枣(Phoenix dactylifera)中所含的部分多酚对白色念珠菌重要酶的抑制作用。从PDB上下载了白念珠菌的4个目标酶(sap1、sap2、sap3、sap5)和6个从枣中提取的多酚化合物的结构，并利用YASARA Structure进行了结构分析。利用YASARA结构进行了分子对接模拟。对接结果表明，原花青素与靶蛋白Sap 1和Sap 5具有较高的结合亲和力，β -胡萝卜素与靶蛋白Sap 2和Sap 3具有较高的结合亲和力。所有配体-受体复合物的结合亲和力范围分别为:sap1 (5.782 ~ 9.907 kcal/mol)、sap2 (5.943 ~ 9.343 kcal/mol)、sap3 (5.732 ~ 8.905 kcal/mol)和sap5 (5.873 ~ 9.430 kcal/mol)。形成的相互作用包括氢键、静电和疏水相互作用以及不利结合。分子对接分析得到的数据证明有必要进行进一步的实验。

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Selected Polyphenols from Date (Phoenix dactylifera) as Anti-Virulence of Candida albicans Through Multiple Enzyme Targets

Candida albicans (C. albicans) have long been attributed to various diseases like candidiasis and systemic diseases and exacerbate the symptoms of immunocompromised patients. C. albicans has enzymes that could function as drug targets to decrease its pathogenicity and eradicate the fungi. This research aimed to investigate the potency of selected polyphenols contained in dates (Phoenix dactylifera) in inhibiting important enzymes of C. albicans through molecular docking simulation. The structures of four target enzymes (Sap 1, Sap 2, Sap 3, Sap 5) of C. albicans and six selected polyphenol compounds from dates were downloaded from PDB and prepared using YASARA Structure. A molecular docking simulation was conducted using YASARA Structure. Docking results showed that procyanidin has a high binding affinity with target protein Sap 1 and Sap 5, while beta carotene has a high binding affinity with Sap 2 and Sap 3. The binding affinity range of all ligand-receptor complexes was as follows: Sap 1 (5.782 – 9.907 kcal/mol), Sap 2 (5.943 – 9.343 kcal/mol), Sap 3 (5.732 – 8.905 kcal/mol), and Sap 5 (5.873 – 9.430 kcal/mol). The interactions formed included hydrogen bonding, electrostatic and hydrophobic interactions, and unfavorable bindings. The data generated from molecular docking analysis warrant further experiments are necessary.

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来源期刊

Biointerface Research in Applied Chemistry CHEMISTRY, APPLIED-

CiteScore

4.80

自引率

0.00%

发文量

256

期刊介绍： Biointerface Research in Applied Chemistry is an international and interdisciplinary research journal that focuses on all aspects of nanoscience, bioscience and applied chemistry. Submissions are solicited in all topical areas, ranging from basic aspects of the science materials to practical applications of such materials. With 6 issues per year, the first one published on the 15th of February of 2011, Biointerface Research in Applied Chemistry is an open-access journal, making all research results freely available online. The aim is to publish original papers, short communications as well as review papers highlighting interdisciplinary research, the potential applications of the molecules and materials in the bio-field. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible.