某些植物中天然多酚的抗真菌活性分析及计算机模拟研究。
Profiling of Antifungal Activities and In Silico Studies of Natural Polyphenols from Some Plants.
机构信息
Institute of Biochemistry, University of Sindh, Jamshoro 76080, Pakistan.
Department of Biochemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan.
出版信息
Molecules. 2021 Nov 26;26(23):7164. doi: 10.3390/molecules26237164.
A worldwide increase in the incidence of fungal infections, emergence of new fungal strains, and antifungal resistance to commercially available antibiotics indicate the need to investigate new treatment options for fungal diseases. Therefore, the interest in exploring the antifungal activity of medicinal plants has now been increased to discover phyto-therapeutics in replacement to conventional antifungal drugs. The study was conducted to explore and identify the mechanism of action of antifungal agents of edible plants, including and . The antifungal potential was assessed via the disc diffusion method and, subsequently, the extracts were assessed for phytochemicals and total antioxidant activity. Potent polyphenols were detected using high-performance liquid chromatography (HPLC) and antifungal mechanism of action was evaluated in silico. exhibited antifungal activity against all the tested strains while all plant extracts showed antifungal activity against . Rutin, kaempferol, and quercetin were identified as common polyphenols. In silico studies showed that rutin displayed the greatest affinity with binding pocket of fungal 14-alpha demethylase and nucleoside diphosphokinase with the binding affinity (K, -9.4 and -8.9, respectively), as compared to terbinafine. Results indicated that and exert their antifungal effect possibly due to kaempferol and rutin, respectively, or possibly by inhibition of nucleoside diphosphokinase (NDK) and 14-alpha demethylase (CYP51), while and might exhibit antifungal potential due to quercetin. Overall, the study demonstrates that plant-derived products have a high potential to control fungal infections.
全球范围内真菌感染的发病率不断上升,新的真菌菌株不断出现,以及现有的抗真菌抗生素耐药性,都表明需要研究新的抗真菌治疗方法。因此,人们对探索药用植物的抗真菌活性产生了浓厚的兴趣,希望能发现植物疗法来替代传统的抗真菌药物。本研究旨在探索和确定包括和在内的食用植物的抗真菌剂的作用机制。通过圆盘扩散法评估了这些植物的抗真菌潜力,然后评估了提取物中的植物化学物质和总抗氧化活性。使用高效液相色谱法 (HPLC) 检测了强效多酚,并通过计算机模拟评估了抗真菌作用机制。结果表明,对所有测试菌株均表现出抗真菌活性,而所有植物提取物均对表现出抗真菌活性。鉴定出芦丁、山奈酚和槲皮素为常见的多酚类化合物。计算机模拟研究表明,芦丁与真菌 14-α去甲基酶和核苷二磷酸激酶的结合口袋具有最大亲和力,结合亲和力(K,分别为-9.4 和-8.9),与特比萘芬相比。结果表明,和可能通过山奈酚和芦丁发挥其抗真菌作用,或者可能通过抑制核苷二磷酸激酶 (NDK) 和 14-α去甲基酶 (CYP51) 发挥作用,而和可能通过槲皮素发挥抗真菌作用。总的来说,该研究表明植物衍生产品具有控制真菌感染的巨大潜力。