PAK4抑制剂作用模式的分子模拟研究

Molecular modeling of interaction modes of PAK4 inhibitors

目的分析PAK4(p21-活化激酶4)与抑制剂的相互作用模式,指导PAK4抑制剂的开发。方法基于PAK4的晶体结构及抑制剂的结构,利用分子对接和分子力场分析方法,探讨PAK4与抑制剂的相互作用模式。结果与结论确定了PAK4与抑制剂的作用模式,可以指导抑制剂的设计,用于开发抗肿瘤药物。

Aim To investigate the interactions between PAK4 and its inhibitors for further discovery of potent inhibitors.Methods Starting from the crystal structure of PAK4 and a small class of inhibitors,molecular docking studies and molecular field-based similarity analysis were used to analyze the interactions between PAK4 and its inhibitors.Results and conclusion The interactions between PAK4 and its inhibitor were illustrated clearly.The results obtained in this paper will be useful for designing highly active inhibitors and also in virtual screening of new compounds targeted on PAK4.