Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Riau, Pekanbaru 28291, Indonesia.
Center of Excellence in Pharmaceutical Care Innovation, Universitas Padjadjaran, Bandung 40600, Indonesia.
Molecules. 2024 May 17;29(10):2373. doi: 10.3390/molecules29102373.
Considering the escalating resistance to conventional antifungal medications, it is critical to identify novel compounds that can efficiently counteract this challenge. The purpose of this research was to elucidate the fungicidal properties of secondary metabolites derived from , with a specific focus on their efficacy against species. This study utilized a combination approach comprising laboratory simulations and experiments to discern and evaluate the biologically active constituents present in the dichloromethane extract of . The in vitro experiments demonstrated that compounds (palmatine) and (fibraurin) exhibited antifungal properties. The compounds exhibited minimum inhibitory concentrations (MICs) ranging from 15.62 to 62.5 µg/mL against sp. Moreover, compound demonstrated a minimum fungicidal concentration (MFC) of 62.5 µg/mL against and . In contrast, compound exhibited an MFC of 125 µg/mL against both species. Based on a molecular docking study, it was shown that compounds and have a binding free energy of -6.6377 and -6.7075 kcal/mol, respectively, which indicates a strong affinity and specificity for fungal enzymatic targets. This study utilized pharmacophore modeling and Density Functional Theory (DFT) simulations to better understand the interaction dynamics and structural properties crucial for antifungal activity. The findings underscore the potential of secondary metabolites derived from to act as a foundation for creating novel and highly efficient antifungal treatments, specifically targeting fungal diseases resistant to existing treatment methods. Thus, the results regarding these compounds can provide references for the next stage in antifungal drug design. Further investigation is necessary to thoroughly evaluate these natural substances' clinical feasibility and safety characteristics, which show great potential as antifungal agents.
考虑到对抗真菌药物的耐药性不断上升，寻找能够有效应对这一挑战的新型化合物至关重要。本研究旨在阐明来源于 的次生代谢产物的杀菌特性，特别关注其对 种真菌的功效。本研究采用了一种综合方法，包括实验室模拟和实验，以辨别和评估 二氯甲烷提取物中存在的具有生物活性的成分。体外实验表明，化合物 （巴马汀）和 （蛇根碱）具有抗真菌特性。这些化合物对 种的最小抑菌浓度（MIC）范围为 15.62 至 62.5 µg/mL。此外，化合物 对 和 显示出最小杀菌浓度（MFC）为 62.5 µg/mL。相比之下，化合物 对两种 种的 MFC 为 125 µg/mL。基于分子对接研究表明，化合物 和 分别具有-6.6377 和-6.7075 kcal/mol 的结合自由能，这表明它们对真菌酶靶标具有很强的亲和力和特异性。本研究利用药效团模型和密度泛函理论（DFT）模拟更好地理解了对真菌活性至关重要的相互作用动力学和结构特性。这些发现强调了来源于 的次生代谢产物作为开发新型高效抗真菌治疗方法的基础的潜力，特别是针对对抗生素治疗方法产生耐药性的真菌疾病。因此，这些化合物的结果可以为下一阶段的抗真菌药物设计提供参考。需要进一步研究以全面评估这些天然物质的临床可行性和安全性特征，这些特征显示出作为抗真菌剂的巨大潜力。
