ppar-α激动剂的虚拟筛选研究

Study on Virtual Screening of ppar-α Agonists

通过虚拟筛选分子对接技术,利用sc-PDB数据库得到蛋白靶点的5类共晶结构。采用vina程序,基于建立的小分子数据库,分别对5类共晶结构进行对接计算。通过重对接过程,计算rmsd(均方根偏差值)来评估利用vina程序是否适用于该体系,通过构建诱饵化合物以及小分子与蛋白的相互作用分析来验证了模型的可靠程度。最终,利用该模型分别对5个靶点进行虚拟筛选,得到了效果较为理想的7个动剂分子,分析了分子和靶点蛋白的作用模式。

Through the virtual screening of molecular docking technology, 5 kinds of eutectic structure of protein target were obtained by sc-PDB database. Based on the established small molecule database, 5 kinds of eutectic structures were calculated by vina program. Through re docking process, RMSD (root mean square deviation value ) was calculated to assess whether the vina program was applicable to the system. The reliability of the model was verified by the analysis of the interaction between the decoy compounds and the small molecules with the protein. 5 targets were screened by the model, and 7 ideal molecules were obtained. The mode of action of molecular and target protein was analyzed.