Kulkarni Roshan R, Shurpali Ketaki, Khedkar Vijay M, Puranik Vedavati G, Sarkar Dhiman, Joshi Swati P
a Division of Organic Chemistry, CSIR-National Chemical Laboratory , Pune 411008 , India.
b Combi-Chem Bio-Resource Centre, CSIR-National Chemical Laboratory , Pune 411008 , India.
Nat Prod Res. 2016;30(6):675-81. doi: 10.1080/14786419.2015.1040990. Epub 2015 May 15.
Phytochemical investigation of the acetone extract of the aerial parts of Anisochilus verticillatus afforded a new 8,9-secopimarane diterpene (1), two new isopimarane diterpenes (2, 3) and the known ursolic acid (4), α-amyrin (5), β-amyrin (6), stigmast-5-en-3-one (7) and hydroxychavicol (8). Structures of the new compounds were elucidated with the help of 1D and 2D nuclear magnetic resonance spectroscopic data, and single crystal X-ray crystallography of compound 3. Compounds 2 and 8 inhibited Mycobacterium tuberculosis H37Ra with an IC50 of 11.3 (IC90 of 20.0 μg/mL) and 12.5 μg/mL, respectively. Correspondingly, molecular docking studies with Extra Precision Glide revealed a correlation between score and biological activity for these compounds to describe the molecular basis for the most significant SAR results.
对轮叶排草（Anisochilus verticillatus）地上部分丙酮提取物进行的植物化学研究得到了一种新的8,9-断海松烷二萜（1）、两种新的异海松烷二萜（2, 3）以及已知的熊果酸（4）、α-香树脂醇（5）、β-香树脂醇（6）、豆甾-5-烯-3-酮（7）和羟基查维酮（8）。借助一维和二维核磁共振光谱数据以及化合物3的单晶X射线晶体学对新化合物的结构进行了阐明。化合物2和8分别以11.3（IC90为20.0 μg/mL）和12.5 μg/mL的IC50抑制结核分枝杆菌H37Ra。相应地，使用Extra Precision Glide进行的分子对接研究揭示了这些化合物的评分与生物活性之间的相关性，以描述最显著的构效关系结果的分子基础。
