During Earth’s 4.6 billion-year history,its surface has experienced environmental changes that drastically impacted habitability.The changes have been mostly attributed to near-surface processes or astronomical event...During Earth’s 4.6 billion-year history,its surface has experienced environmental changes that drastically impacted habitability.The changes have been mostly attributed to near-surface processes or astronomical events with little consideration of Earth’s deep interior.Recent progresses in high-pressure geochemistry and geophysics,however,indicate that deep Earth processes may have played a dominant role in the surface(Mao and Mao,2020).展开更多
目的利用计算机辅助药物设计技术从中药天然产物库中挖掘极光激酶A(Aurora A kinase,AURKA)抑制剂。方法搭建类药性筛选、药动学预测、分子对接、分子动力学(molecular dynamics,MD)模拟于一体的药物筛选平台,从中药化合物数据库中挖掘A...目的利用计算机辅助药物设计技术从中药天然产物库中挖掘极光激酶A(Aurora A kinase,AURKA)抑制剂。方法搭建类药性筛选、药动学预测、分子对接、分子动力学(molecular dynamics,MD)模拟于一体的药物筛选平台,从中药化合物数据库中挖掘AURKA抑制剂并通过MD模拟进行验证。结果采用计算机辅助药物设计方法从Bai-TCM数据库6220种中草药的47696种中药天然化合物中筛选出5种能与AURKA结合的化合物。经MD模拟验证发现Compound X能够在AURKA抑制活性口袋中形成稳定的受体-配体二元复合物,在Compound X存在的情况下,AURKA-MYCN复合物的稳定性明显降低。结论结合多种虚拟筛选技术从中药天然产物数据库发现神经母细胞瘤治疗靶点MYCN的AURKA抑制剂Compound X。展开更多
基金support of National Science Foundation of China Grant No:U1930401
文摘During Earth’s 4.6 billion-year history,its surface has experienced environmental changes that drastically impacted habitability.The changes have been mostly attributed to near-surface processes or astronomical events with little consideration of Earth’s deep interior.Recent progresses in high-pressure geochemistry and geophysics,however,indicate that deep Earth processes may have played a dominant role in the surface(Mao and Mao,2020).
