Ayine-Tora Daniel M, Kingsford-Adaboh Robert, Asomaning William A, Harrison Jerry J E K, Mills-Robertson Felix C, Bukari Yahaya, Sakyi Patrick O, Kaminta Sylvester, Reynisson Jóhannes
School of Chemical Sciences, University of Auckland, 23 Symonds Street, 1142 Auckland, New Zealand.
Department of Chemistry, University of Ghana, LG 56, Legon-Accra, Ghana.
Molecules. 2016 Oct 15;21(10):1369. doi: 10.3390/molecules21101369.
Fungal pathogens continue to pose challenges to humans and plants despite efforts to control them. Two coumarins, robustic acid and thonningine-C isolated from , show promising activity against the fungus with minimum fungicidal concentration of 1.0 and 0.5 mg/mL, respectively. Molecular modelling against the putative bio-molecular target, lanosterol 14α-demethylase (CYP51), revealed a plausible binding mode for the active compounds, in which the hydroxyl group binds with a methionine backbone carboxylic group blocking access to the iron catalytic site. This binding disrupts the synthesis of several important sterols for the survival of fungi.
尽管人们努力控制真菌病原体，但它们仍继续对人类和植物构成挑战。从[具体来源未提及]中分离出的两种香豆素，即粗壮酸和托宁宁 - C，对该真菌显示出有前景的活性，其最低杀菌浓度分别为1.0和0.5毫克/毫升。针对假定的生物分子靶标羊毛甾醇14α - 脱甲基酶（CYP51）的分子建模揭示了活性化合物的一种合理结合模式，其中羟基与甲硫氨酸主链羧基结合，阻止进入铁催化位点。这种结合破坏了真菌生存所需的几种重要甾醇的合成。
