Cassipourol isolated from red betel (Piper crocatum): Molecular docking and ADMET analysis against Candida albicans

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry Pub Date : 2025-09-17 DOI:10.1016/j.rechem.2025.102716

Norma Aura Tristyaningrum , Tati Herlina , Leny Heliawati , Denny Nurdin , Ida Ayu Evangelina , Dikdik Kurnia

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Abstract

Oral candidiasis is one of the most widespread fungal infections that cause disease in the oral cavity area. The azole-class antibiotics are commonly used to treat candidiasis, but the growing issue of antibiotic resistance poses a significant challenge. Red Betel (Piper crocatum) is used as a traditional medicine to cure several diseases caused by fungi, such as oral thrush and vaginal discharge. Bioactivity-guided isolation from the methanol extract of P. crocatum leaves against C. albicans led to the identification of a terpenoid compound, cassipourol. The structure was established through NMR analysis (1D and 2D), Mass Spectrometry (MS), and comparison with previously reported data in the literature. Cassipourol was shown to have moderate antifungal activity with MIC 625

μ

g/mL. Molecular docking studies, ADMET (absorption, distribution, metabolism, and toxicity), and drug-likeness analysis of cassipourol and its derivative were conducted to support the prediction of the mechanism against C. albicans.

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红槟榔（Piper crocatum）中卡西酚的分子对接及抗白色念珠菌的ADMET分析

口腔念珠菌病是引起口腔疾病的最广泛的真菌感染之一。唑类抗生素通常用于治疗念珠菌病，但日益严重的抗生素耐药性问题构成了重大挑战。红槟榔（Piper crocatum）是一种传统药物，用于治疗由真菌引起的几种疾病，如鹅口疮和阴道分泌物。从藏红花叶甲醇提取物中提取抗白色念珠菌的生物活性引导分离鉴定出一种萜类化合物cassiourol。通过核磁共振分析（1D和2D）、质谱分析（MS）以及与先前文献报道的数据比较，确定了该结构。卡西酚具有中等抗真菌活性，MIC为625 μg/mL。通过分子对接研究、ADMET（吸收、分布、代谢和毒性）和药物相似性分析，支持对卡西酚及其衍生物抗白色念珠菌机制的预测。

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