Department of Basic and Applied Chemistry, Faculty of Science and Technology, University of Central Punjab, Lahore 54590, Pakistan.
Department of Basic and Applied Chemistry, Faculty of Science and Technology, University of Central Punjab, Lahore 54590, Pakistan.
Bioorg Chem. 2024 Sep;150:107561. doi: 10.1016/j.bioorg.2024.107561. Epub 2024 Jun 13.
The antifungal bioactivity potential of the organic extract of silk tree (Albizia kalkora) was investigated in the current study. The crude extracts of A. kalkora and methanol, n-hexane, chloroform, and ethyl acetate fractions were prepared. The antifungal activity of obtained fractions of A. kalkora was studied at different concentrations ranging from 0.39-50 µg/mL. Dimethyl sulfoxide (DMSO) was taken as a toxicity control, whereas thiophanate methyl (TM) as a positive control. All the fractions significantly reduced the FOL growth (methanolic: 9.49-94.93 %, n-hexane: 11.12-100 %, chloroform: 20.96-91.41 %, and ethyl acetate: 18.75-96.70 %). The n-hexane fraction showed 6.25 µg/mL MIC as compared to TM with 64 µg/mL MIC. The non-polar (n-hexane) fraction showed maximum antifungal bioactivity against FOL in comparison with chloroform, methanol, and ethyl acetate fractions. GC/MS analysis exhibited that the n-hexane fraction contained hexadecanoic acid, 9,12,15-octadecatrienoic acid, 9,12-octadecadienoic acid, bis(2-ethylhexyl) phthalate, methyl stearate, and [1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid. The results of in vitro antifungal inhibition were further reinforced by molecular docking analysis. Five virulence proteins of FOL i.e., pH-responsive PacC transcription factor (PACC), MeaB, TOR; target of rapamycin (FMK1), Signal transducing MAP kinase kinase (STE-STE7), and High Osmolarity Glycerol 1(HOG1) were docked with identified phytocompounds in the n-hexane fraction by GC/MS analysis. MEAB showed maximum binding affinities with zinnimide (-12.03 kcal/mol), HOG1 and FMK1with α-Tocospiro-B (-11.51 kcal/mol) and (-10.55 kcal/mol) respectively, STE-STE7 with docosanoic acid (-11.31 kcal/mol), and PACC with heptadecanoic acid (-9.88 kcal/mol) respectively with strong hydrophobic or hydrophilic interactions with active pocket residues. In conclusion, the n-hexane fraction of the A. kalkora can be used to manage FOL.
本研究旨在探究丝棉木（Albizia kalkora）有机提取物的抗真菌生物活性。制备了丝棉木的粗提取物及甲醇、正己烷、氯仿和乙酸乙酯馏分。研究了不同浓度（0.39-50μg/mL）下获得的丝棉木馏分的抗真菌活性。二甲基亚砜（DMSO）作为毒性对照，而噻菌灵（TM）作为阳性对照。所有馏分均显著抑制了 FOL 的生长（甲醇：9.49-94.93%，正己烷：11.12-100%，氯仿：20.96-91.41%，乙酸乙酯：18.75-96.70%）。与 TM（64μg/mL MIC）相比，正己烷馏分显示出 6.25μg/mL 的 MIC。与氯仿、甲醇和乙酸乙酯馏分相比，非极性（正己烷）馏分显示出对 FOL 的最大抗真菌生物活性。GC/MS 分析表明，正己烷馏分含有十六烷酸、9,12,15-十八碳三烯酸、9,12-十八碳二烯酸、邻苯二甲酸二（2-乙基己基）酯、硬脂酸甲酯和[1,2,4]三唑并[1,5-a]嘧啶-6-羧酸。体外抗真菌抑制的结果进一步得到了分子对接分析的支持。丝棉木的 5 种毒力蛋白，即 pH 响应 PacC 转录因子（PACC）、MeaB、TOR；雷帕霉素靶蛋白（FMK1）、信号转导 MAP 激酶激酶（STE-STE7）和高渗甘油 1（HOG1），与 GC/MS 分析鉴定的正己烷馏分中的植物化合物进行了对接。MEAB 与 zinnimide（-12.03kcal/mol）、HOG1 和 FMK1 与α-Tocospiro-B（-11.51kcal/mol）和（-10.55kcal/mol）分别表现出最大的结合亲和力，STE-STE7 与二十二酸（-11.31kcal/mol）、PACC 与十七烷酸（-9.88kcal/mol）分别表现出较强的疏水性或亲水性相互作用与活性口袋残基。总之，丝棉木的正己烷馏分可用于治疗 FOL。
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