Raghavamma S T V, Rama Rao Nadendla, Devala Rao Garikapati
Department of Pharmaceutics, Chalapathi Institute of Pharmaceutical Sciences, Lam, Guntur, Andhra Pradesh, India.
Department of Analysis, KVSR Siddhartha College of Pharmaceutical Sciences, Vijayawada, India.
J Genet Eng Biotechnol. 2016 Jun;14(1):211-217. doi: 10.1016/j.jgeb.2015.11.002. Epub 2015 Nov 25.
(Forsk.) chiov., is a milk weed of Asclepiadaceae family. In the present study β-sitosterol, β-amyrin, α-amyrin and lupeol were identified in the leaf by GC-MS. Molecular docking studies were performed to evaluate their activities on phospholipase A2 (PLA2) and l-amino acid oxidase enzymes which constituted a rich source in snake venoms (). Snake venom Phospholipase A2 with PDB code 1A3D devoid of co-crystallized ligand was extracted from Protein Data Bank. Using Molegro Virtual Docker two cavities are formed by cocrystallization. l-Amino acid oxidase (PDB code 4E0V) was a receptor model with a co-crystallized ligand FAD. Among the phytochemicals analysed, β-sitosterol displayed high affinity of binding to the active site regions of phospholipase A2 and l-amino acid oxidase, respectively. The affinity of binding was -125.939 and -157.521 kcal/mole identified by gold scores. α-Amyrin and β-amyrin had two hydrogen bond interactions with PLA2. Hence this study suggests that β-sitosterol identified in can antagonize PLA2 and LAAO activities and forms a theoretical basis for the folk use of the plant against snake venom.
（福斯克）基奥夫，是夹竹桃科的一种马利筋属植物。在本研究中，通过气相色谱 - 质谱联用仪在叶片中鉴定出了β - 谷甾醇、β - 香树脂醇、α - 香树脂醇和羽扇豆醇。进行了分子对接研究，以评估它们对磷脂酶A2（PLA2）和L - 氨基酸氧化酶的活性，这些酶是蛇毒中的丰富来源（）。从蛋白质数据库中提取了PDB代码为1A3D且没有共结晶配体的蛇毒磷脂酶A2。使用Molegro Virtual Docker通过共结晶形成了两个腔。L - 氨基酸氧化酶（PDB代码4E0V）是一个带有共结晶配体FAD的受体模型。在所分析的植物化学物质中，β - 谷甾醇分别对磷脂酶A2和L - 氨基酸氧化酶的活性位点区域显示出高亲和力。通过金评分确定的结合亲和力分别为 - 125.939和 - 157.521千卡/摩尔。α - 香树脂醇和β - 香树脂醇与PLA2有两个氢键相互作用。因此，本研究表明在[植物名称未明确给出]中鉴定出的β - 谷甾醇可以拮抗PLA2和LAAO的活性，并为该植物民间用于对抗蛇毒形成了理论基础。
