Anti-candida Efficacy of Myrceugenia exsucca Essential Oil: An In Vitro and In Silico Evaluation

IF 1.9 4区医学 Q2 INTEGRATIVE & COMPLEMENTARY MEDICINE

Journal of Herbal Medicine Pub Date : 2025-09-03 DOI:10.1016/j.hermed.2025.101052

Alejandro Madrid , Valentina Silva , Bastián Fuentes , Evelyn Muñoz , Camila Venegas , Iván Montenegro

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引用次数: 0

Abstract

Introduction

Myrceugenia exsucca O. Berg (‘pitra’), a South American plant used in traditional medicine, holds potential antimicrobial properties. Against the backdrop of rising drug resistance in candidiasis, a significant global health issue, this study aimed to determine the chemical composition of M exsucca essential oil (EO), evaluate its in vitro antifungal efficacy against clinical Candida species, and predict interactions with key virulence proteins (Als9-2, CYP51) using molecular docking.

Methods

The EO from fresh leaves was obtained by hydrodistillation and analysed by Gas Chromatography-Mass Spectrometry (GC-MS). Antifungal activity (minimum inhibitory concentration/minimum fungicidal concentration) of the EO and its major constituents was assessed against five clinical Candida spp. using broth microdilution. Cell morphology was analysed by transmission electron microscopy. Molecular docking was performed with AutoDock using Protein Data Bank structures.

Results

GC-MS analysis identified terpinen-4-ol (13.20%), β-pinene (12.15%), (E)-nerolidol (11.32%), and caryophyllene oxide (10.54%) as major constituents. The EO, (E)-nerolidol, and caryophyllene oxide exhibited significant antifungal activity. (E)-nerolidol demonstrated potent fungicidal action, particularly against C guilliermondii (MFC 1 µg/ml). Transmission electron microscopy analysis confirmed that the EO and (E)-nerolidol destabilise the C albicans cell membrane. In silico, (E)-nerolidol showed the highest predicted binding affinity for both Als9-2 and CYP51.

Conclusions

This first report on the EO of fresh M exsucca reveals significant anti-Candida activity, primarily attributed to (E)-nerolidol and caryophyllene oxide. Supported by in silico data, the EO is a promising source for developing novel therapeutic strategies against candidiasis.

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鲜麦真丝精油抗念珠菌效果：体外和计算机评价

金丝桃属（myrceugenia exsucca O. Berg）（' pitra '）是一种用于传统医药的南美植物，具有潜在的抗菌特性。念珠菌病（candidiasis）是一个全球性的重大健康问题，在此背景下，本研究旨在确定M exsucca精油（EO）的化学成分，评估其对临床念珠菌的体外抗真菌效果，并通过分子对接预测其与关键毒力蛋白（Als9-2, CYP51）的相互作用。方法采用水蒸气蒸馏法提取鲜叶精油，采用气相色谱-质谱联用技术进行分析。用微量肉汤稀释法测定了精油及其主要成分对5种临床念珠菌的抑菌活性（最低抑菌浓度/最低杀真菌浓度）。透射电镜观察细胞形态。使用AutoDock使用蛋白质数据库结构进行分子对接。结果gc - ms分析鉴定其主要成分为松油烯-4-醇（13.20%）、β-蒎烯（12.15%）、(E)-橙花醇（11.32%）和石竹烯氧化物（10.54%）。EO、(E)-橙花醇和石竹烯氧化物具有显著的抗真菌活性。(E)-神经樟醇显示出有效的杀真菌作用，特别是对C guilliermondii （MFC 1 µg/ml）。透射电镜分析证实，EO和(E)-神经醇破坏了白色念珠菌细胞膜的稳定性。因此，(E)-橙花醇对Als9-2和CYP51的预测结合亲和力最高。结论：本文首次报道了鲜牛肉花的EO，发现其具有明显的抗念珠菌活性，主要归因于(E)-神经樟醇和环氧石竹烯。在计算机数据的支持下，EO是开发针对念珠菌病的新治疗策略的有希望的来源。

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

Journal of Herbal Medicine INTEGRATIVE & COMPLEMENTARY MEDICINE-

CiteScore

3.90

自引率

0.00%

发文量

期刊介绍： The Journal of Herbal Medicine, the official journal of the National Institute of Medical Herbalists, is a peer reviewed journal which aims to serve its readers as an authoritative resource on the profession and practice of herbal medicine. The content areas of the journal reflect the interests of Medical Herbalists and other health professionals interested in the clinical and professional application of botanical medicines. The objective is to strengthen the research and educational base of herbal medicine with research papers in the form of case studies, original research articles and reviews, monographs, clinical trials and relevant in vitro studies. It also publishes policy statements, opinion pieces, book reviews, conference proceedings and profession related information such as pharmacovigilance reports providing an information source for not only the Herbal Practitioner but any Health professional with an interest in phytotherapy.