Medical and Biological computing laboratory, School of Biosciences and Technology, VIT University, Vellore, India.
Appl Biochem Biotechnol. 2012 Nov;168(5):980-90. doi: 10.1007/s12010-012-9834-1. Epub 2012 Aug 17.
The extraction and determination of alkaloids was performed and confirmed by phytochemical analysis. Six different quinazoline alkaloids (vasicoline, vasicolinone, vasicinone, vasicine, adhatodine and anisotine) were found in the leaf of Justicia adhatoda (J. adhatoda). The presence of the peaks obtained through HPLC indicated the diverse nature of alkaloid present in the leaf. The enzyme β-ketoacyl-acyl-carrier protein synthase III that catalyses the initial step of fatty acid biosynthesis (FabH) via a type II fatty acid synthase has unique structural features and universal occurrence in Mycobacterium tuberculosis (M. tuberculosis). Thus, it was considered as a target for designing of anti-tuberculosis compounds. Docking simulations were conducted on the above alkaloids derived from J. adhatoda. The combination of docking/scoring provided interesting insights into the binding of different inhibitors and their activity. These results will be useful for designing inhibitors for M. tuberculosis and also will be a good starting point for natural plant-based pharmaceutical chemistry.
采用植物化学分析方法对生物碱进行提取和鉴定。在辣木叶中发现了六种不同的喹唑啉生物碱（羽扇豆碱、羽扇豆酮、羽扇豆素、辣木叶碱、阿替定和茴香酰胺）。通过 HPLC 得到的峰的存在表明生物碱在叶中存在多样性。β-酮酰基辅酶 A 酰基载体蛋白合酶 III （FabH）通过 II 型脂肪酸合酶催化脂肪酸生物合成的初始步骤，具有独特的结构特征，在结核分枝杆菌（M. tuberculosis）中普遍存在。因此，它被认为是设计抗结核化合物的靶标。对辣木叶中提取的上述生物碱进行对接模拟。对接/评分的结合提供了有趣的见解，了解了不同抑制剂的结合及其活性。这些结果将有助于设计结核分枝杆菌抑制剂，也将为天然植物药物化学提供一个良好的起点。
