Analysis of two triterpenes (ARM-2 and RA-5) from Protorhus longifolia

The data obtained in Appendix A is the in silico studies carried out on the triterpenes. Images of all compounds that were docked against some proteins and enzymes (CD-36, SR-A1, ABCA-1, ABCG-1, LOX-1, ACAT-1 and sPLA2) involved in cholesterol trafficking, is provided. Molecular docking data obtained shows the docking score and glide energy of each compound. Ligand-receptor interactions are provided to indicate how the ligand receptor complex is potentially formed and supports the docking score. All possible ADMET properties, drug-likeness, and SwissTarget predictions was predicted for the compounds (ARM-2, RA-5 and RA-3). Appendix B presented in the document describes supplementary data from in vitro studies. The standard curve for malondialdehyde (MDA) used in the TBARS studies to determine the amount of MDA inhibited. This was followed by data that shows the qualitative and quantitative analysis of the effects of ARM-2 and RA-5 on ox-LDL induced lipid accumulation in RAW264.7 macrophage cells. The images of oil-red O-stained lipid droplets (foam cell formation) are provided. The images show lipid droplet formation in an atherogenic environment in the presence or absence of the reference drug (lovastatin), ARM-2 and RA-5. The percentage lipid content present in the cells was determined in cells stained with oil-red O and nile red.

附录A中所获数据为针对三萜类化合物开展的计算机模拟（in silico）研究。本数据集提供了所有与参与胆固醇转运的蛋白质及酶（CD-36、SR-A1、ABCA-1、ABCG-1、LOX-1、ACAT-1及sPLA2）进行分子对接的化合物的成像结果；所获取的分子对接数据包含各化合物的对接得分与格利德（Glide）对接能量值，同时提供配体-受体相互作用数据以阐明配体-受体复合物的潜在形成机制，并佐证对接得分的合理性。针对化合物ARM-2、RA-5及RA-3，本数据集预测了其全部ADMET（吸收Absorption、分布Distribution、代谢Metabolism、排泄Excretion、毒性Toxicity）性质、类药活性及SwissTarget靶点预测结果。本文档附录B展示了体外（in vitro）实验的补充数据：首先是硫代巴比妥酸反应物（TBARS）实验中用于测定被抑制丙二醛（MDA）含量的丙二醛标准曲线，后续数据则呈现了ARM-2与RA-5对氧化低密度脂蛋白（ox-LDL）诱导的RAW264.7巨噬细胞脂质蓄积的影响的定性与定量分析结果；本数据集提供了油红O染色的脂质滴（泡沫细胞形成）成像结果，这些图像展示了致动脉粥样硬化环境中，分别在参比药物洛伐他汀（lovastatin）、ARM-2及RA-5存在或缺失条件下的脂质滴形成情况；此外还测定了经油红O与尼罗红（nile red）染色的细胞内脂质含量百分比。