Abstract：
Three undescribed diterpenes including two ent-abietanes, euphomauritanol A, and euphomauritanol B, and one jatrophane, euphomauritanophane A, in addition to eight previously described metabolites were isolated from the MeOH-CH2Cl2 (1:1) extract of the Euphorbia mauritanica. The chemical structures of isolates were established based on the spectroscopic means including FT-IR, HRMS, 1D and 2D NMR. The absolute stereochemistry of the undescribed diterpenes was deduced by experimental and calculated TDDFT-electronic circular dichroism (ECD). The anti-proliferative effects of the isolated diterpenes were evaluated against B16-BL6, Hep G2, and Caco-2. The euphomauritanol A, euphomauritanol B, and euphomauritanophane A significantly inhibited the growth of murine melanoma B16-BL6 cell lines with IC50 10.28, 20.22, and 38.81 μM, respectively with no responses against the other cells. These activities were rationalized by molecular docking of the active compounds in BRAFV600E and MEK1 active sites. Moreover, the in-silico pharmacokinetics predictions by Swiss ADME revealed that the active compounds possessed favorable oral bioavailability and drug-likeness properties.
摘要：
三种未描述的二萜，包括两种ent-abietane，优优醇A,和优敏牛磺酸B,和一个jatrophane,euphomauritanophaneA,除了先前描述的八种代谢物外，还从一品红的MeOH-CH2Cl2（1：1）提取物中分离。分离物的化学结构是基于包括FT-IR，HRMS,1D和2DNMR。通过实验和计算的TDDFT电子圆二色性（ECD）推导了未描述的二萜的绝对立体化学。评价分离的二萜对B16-BL6、HepG2和Caco-2的抗增殖作用。优敏牛磺酸A,优优醇B,和优敏乌兰素A显着抑制小鼠黑色素瘤B16-BL6细胞系的生长，IC50为10.28、20.22和38.81μM，分别对其他细胞没有反应。这些活性通过BRAFV600E和MEK1活性位点中活性化合物的分子对接而合理化。此外，瑞士ADME的计算机药代动力学预测表明，活性化合物具有良好的口服生物利用度和药物相似性。
