基于分子对接技术的红毛七抗炎化学成分虚拟筛选

Virtual Screening of Anti-inflammatory Active Components in Caulophyllum Robustum Based on Molecular Docking Technology

利用分子对接技术筛选探究红毛七中的抗炎化学成分。选取红毛七中23个化学成分作为配体,采用Sybyl软件对小分子与炎症密切相关的9个靶蛋白进行分子对接筛选出活性成分,采用Discovery Studio、Pymol软件分析蛋白复合体的相互作用力。通过分子对接虚拟筛选,选出具有较好结合活性的化合物8个,蛋白复合体的分析结果显示,氢键、疏水作用力在对接中发挥着重要作用。

To find the anti-inflammatory active components of Caulophyllum robustum by using molecular docking technology.Twenty-three chemical components in Caulophyllum robustum were selected as ligands,The nine anti-inflammatory related proteins were downloaded in protein database,then the protein preparing tool of Sybyl software were used to determine the active area.The interaction force of protein complexes were analyzed by Discovery studio and Pymol software.The eight active compounds were screened out for their strong interactions.Hydrogen bond and the hydrophobic interactions played important roles in their respective docking.