Igoli Ngozichukwuka Peace, Clements Carol Jean, Singla Rajeev Kumar, Igoli John Ogbaji, Uche Nzekwe, Gray Alexander Irvine
Division of Biotechnology, Netaji Subhas Institute of Technology, Azad Hind Fauz Marg, Sector-3, Dwarka-110078, New Delhi, India.
Curr Top Med Chem. 2014;14(8):981-90. doi: 10.2174/1568026614666140324120006.
Chemical investigation of Crateva adansonii DC has led to the isolation of aurantiamide acetate, a novel ethyl pyropheophorbide A, purpurin-18 ethyl ester and pyropheophorbide A. Their structures were elucidated using extensive spectral data. These metabolites were then evaluated for their in vitro bioactivity against the African trypanosome Trypanosoma brucei brucei (S427) blood stream forms. Anti-trypanosomal activity decreased with aurantiamide acetate (MIC 25µM), while it increased with the pheopytins (MIC 6.25µM), when compared to the standard drug Suramin. Using the Vlife MDS 4.3 - GRIP docking, these phytoconstituents were then tested to identify the proteins targeted and the mode of activity employed. Their affinity towards the receptor sites of trypanothione reductase, riboflavin kinase, rohedsain, glutathione synthetase & sterol-14α-demethylase (CYP51) of Trypanosoma brucei were evaluated according to the resulting docking energies.
对刺果树（Crateva adansonii DC）进行化学研究，已分离出醋酸橙酰胺、一种新型焦脱镁叶绿酸A乙酯、紫红素-18乙酯和焦脱镁叶绿酸A。利用广泛的光谱数据阐明了它们的结构。然后评估了这些代谢产物对布氏锥虫（Trypanosoma brucei brucei）（S427）血流型非洲锥虫的体外生物活性。与标准药物苏拉明相比，醋酸橙酰胺的抗锥虫活性降低（MIC为25µM），而脱镁叶绿酸的抗锥虫活性增加（MIC为6.25µM）。然后使用Vlife MDS 4.3 - GRIP对接对这些植物成分进行测试，以确定其靶向的蛋白质和所采用的活性模式。根据对接能量评估了它们对布氏锥虫的锥虫硫醇还原酶、核黄素激酶、罗赫德酶、谷胱甘肽合成酶和甾醇-14α-脱甲基酶（CYP51）受体位点的亲和力。
