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不同的精油可通过抑制天冬氨酸蛋白酶来抑制白色念珠菌在丙烯酸树脂上形成生物膜:体外和计算机模拟方法

Different essential oils can inhibit Candida albicans biofilm formation on acrylic resin by suppressing aspartic proteinase: In vitro and in silico approaches.

作者信息

Sağsöz Nurdan Polat, Güven Leyla, Gür Bahri, Sezer Canan Vejselova, Cengiz Mustafa, Orhan Figen, Barış Özlem

机构信息

Department of Prosthodontics, Faculty of Dentistry, Atatürk University, Erzurum, Türkiye.

Department of Pharmaceutical Botany, Faculty of Pharmacy, Ataturk University, Erzurum, Türkiye.

出版信息

Clin Oral Investig. 2025 Jan 28;29(2):94. doi: 10.1007/s00784-024-06039-w.

Abstract

INTRODUCTION

Cymbopogon martini, Syzygium aromaticum, and Cupressus sempervirens are used for antimicrobial purposes in the worldwide. Both their extracts and essential oil contents are rich in active ingredients.

OBJECTIVE

The aim of this study was to investigate the inhibitory effect of Cymbopogon martini essential oil (CMEO), Syzygium aromaticum essential oil (SAEO) and Cupressus sempervirens essential oil (CSEO) on Candida albicans biofilm formation on heat-polymerized polymethyl methacrylate (PMMA) samples in vitro and in silico.

MATERIALS AND METHODS

Essential oil contents with anticandidal potential were determined by Gas Chromatography-Mass Spectrometry. Following C. albicans adhesion, PMMA samples were treated independently with Corega and each essential oil. The anticandidal activity of the essential oils was determined by spectrophotometric absorbance measurement at 600 nm, taking into account the cultures of each sample. The cytotoxicity evaluation of essential oils was performed by MTT Colorimetric assay. The software package AutoDockTools (1.5.6) was used for the in silico studies. The effect of essential oil content on the inhibition of Secreted aspartic proteinase (SAP2) was evaluated considering the Ligand@SAP2 complex formation.

RESULTS

2% of CMEO and 5% of SAEO exhibited higher anticandidal activity than Corega (p < 0.05), whereas Corega had higher anticandidal activity than 2% and 5% of CSEO (p < 0.05). The cytotoxicity of essential oils on NIH/3T3 cells after 24 h was found to be 2.41 for CSEO, 2.84 for CMEO, and 2.85 µg/mL for SAEO. The results of the in silico study showed that citronellol from CMEO, chavibetol (m-eugenol) from SAEO and β-pinene from CSEO each had the highest effect on the inhibition of SAP2. The highest binding affinity value was found for citronellol at -5.3 kcal/mol.

CONCLUSIONS

The biofilm formation of C. albicans onto acrylic resin was inhibited by CMEO, SAEO and CSEO at a concentration of 2% through in vitro assay. The most effective inhibition was determined to be due to citronellol in CMEO through in silico analysis.

摘要

引言

在全球范围内,马丁香茅、丁香和地中海柏木都被用于抗菌目的。它们的提取物和精油成分都富含活性成分。

目的

本研究旨在体外和计算机模拟研究中,探究马丁香茅精油(CMEO)、丁香精油(SAEO)和地中海柏木精油(CSEO)对白色念珠菌在热聚合聚甲基丙烯酸甲酯(PMMA)样品上生物膜形成的抑制作用。

材料与方法

采用气相色谱 - 质谱法测定具有抗念珠菌潜力的精油成分。白色念珠菌黏附后,PMMA样品分别用Corega和每种精油进行处理。考虑每个样品的培养情况,通过在600 nm处的分光光度吸光度测量来确定精油的抗念珠菌活性。采用MTT比色法对精油进行细胞毒性评估。计算机模拟研究使用软件包AutoDockTools(1.5.6)。考虑配体@SAP2复合物的形成,评估精油成分对分泌天冬氨酸蛋白酶(SAP2)抑制的影响。

结果

2%的CMEO和5%的SAEO表现出比Corega更高的抗念珠菌活性(p < 0.05),而Corega的抗念珠菌活性高于2%和5%的CSEO(p < 0.05)。24小时后,精油对NIH/3T3细胞的细胞毒性分别为:CSEO为2.41,CMEO为2.84,SAEO为2.85 μg/mL。计算机模拟研究结果表明,CMEO中的香茅醇、SAEO中的异丁香酚(间丁香酚)和CSEO中的β - 蒎烯对SAP2的抑制作用最强。香茅醇的最高结合亲和力值为 -5.3 kcal/mol。

结论

通过体外试验,CMEO、SAEO和CSEO在浓度为2%时可抑制白色念珠菌在丙烯酸树脂上生物膜的形成。通过计算机模拟分析确定,最有效的抑制作用是由于CMEO中的香茅醇。

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