DNA methyltransferases 1 (DNMT1) has been looked as crucial targets against various types of cancers. MD simulations have advanced to a point where the atomic level information of biological macromolecule (protein or ...DNA methyltransferases 1 (DNMT1) has been looked as crucial targets against various types of cancers. MD simulations have advanced to a point where the atomic level information of biological macromolecule (protein or DNA-protein or protein-protein) can easily be advantageous to predict the functionality. In this study we utilize xanthomicrol and galloyl compounds to investigate potential compounds for the inhibition of DNMT1, and the results of these two compounds are compared with drug decitabine. Xanthomicrol and galloyl are found to dock successfully within the active site of DNMT1. A comparison of the inhibitory potential of screened xanthomicrol inhibited DNMT1 approximately is identical with those of their corresponding drugs, decitabine. The stability of the DNMT1 with the best docked xanthomicrol, were further analysed in molecular dynamics (MD) simulation and compared with those of the respective drugs namely decitabine which revealed stabilization of these complexes within 300 ns of simulation with better stability of DNMT1.展开更多
文摘DNA methyltransferases 1 (DNMT1) has been looked as crucial targets against various types of cancers. MD simulations have advanced to a point where the atomic level information of biological macromolecule (protein or DNA-protein or protein-protein) can easily be advantageous to predict the functionality. In this study we utilize xanthomicrol and galloyl compounds to investigate potential compounds for the inhibition of DNMT1, and the results of these two compounds are compared with drug decitabine. Xanthomicrol and galloyl are found to dock successfully within the active site of DNMT1. A comparison of the inhibitory potential of screened xanthomicrol inhibited DNMT1 approximately is identical with those of their corresponding drugs, decitabine. The stability of the DNMT1 with the best docked xanthomicrol, were further analysed in molecular dynamics (MD) simulation and compared with those of the respective drugs namely decitabine which revealed stabilization of these complexes within 300 ns of simulation with better stability of DNMT1.
文摘目的研究地椒抗氧化活性成分,阐明地椒抗氧化活性化学成分组成。方法采用1,1-diphenyl-2-picrylhydrazyl（DPPH）和2,2＇-azino-bis（3-ethylbenzothiazoline-6-sulphonic acid）（ABTS）自由基清除试验筛选评价地椒5个极性部位的抗氧化活性;采用硅胶、Sephadex LH-20和MCI GEL CHP-20P等柱色谱方法进行分离纯化,并根据质谱、核磁数据和参考文献数据等鉴定化合物的结构。结果地椒乙酸乙酯层和正丁醇层显示很好的抗氧化活性。从该两萃取层中,分离鉴定18个化合物分别为野黄芩苷（1）,野黄芩素（2）,5,6,7-三羟基-4＇-甲氧基黄酮（3）,4＇5-二羟基-6,7,8,-三甲氧基黄铜（xanthomicrol）（4）,芹菜素（5）,4＇-甲氧基木犀草素（6）,木犀草苷（7）,木犀草素（8）,芦丁（9）,丹参素（10）,香草酸（11）,原儿茶酸（12）,绿原酸（13）,咖啡酸（14）,阿魏酸（15）,2,6-二羟基-4-异丙基-β-D-葡萄糖苷（16）,齐墩果酸（17）和胡萝卜苷（18）。结论化合物1~3和16首次从百里香属植物中分离得到,化合物4~8,10~12,14~15和17~18首次从地椒植物中分离得到。
