罗连响,郑晓祺,王渠,等.以c-MET为抗癌靶点的海洋小分子虚拟筛选[J].中国海洋药物,2022,(5):-.
以c-MET为抗癌靶点的海洋小分子虚拟筛选
Virtual screening of Marine small molecules with c-Met as an anticancer target
投稿时间:2021-05-24  修订日期:2021-07-07
DOI:
中文关键词:  c-MET  分子对接  分子动力学  海洋小分子  ADME筛选
English Keywords:c-Met, molecular docking, molecular dynamics, Marine small molecules, ADME screening
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作者单位邮编
罗连响 南方海洋科学与工程广东省实验室(湛江) 524023
郑晓祺 广东医科大学第一临床医学院
广东医科大学附属医院第一临床医学院 
王渠 广东医科大学第一临床医学院 
罗辉 南方海洋科学与工程广东省实验室湛江 
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中文摘要:
      目的:运用计算机虚拟筛选技术和分子动力学模拟寻找海洋小分子库(SWMD)中抗癌靶点c-MET的小分子抑制剂。方法:利用schrodinger中Ligand Docking模块对海藻代谢物数据库(SWMD)和PDB网站检索的c-MET蛋白(PDB:2rfs)进行基于受体的分子对接筛选,采用对接得分前十的结果,利用Swiss ADME网站进行成药性分析。最后将最好的结果用Gromacs进行分子动力学模拟。结果:分子对接结果显示打分前十的化合物都能与蛋白有较好的结合效果和对接姿势,蛋白与化合物之间的相互作用主要以氢键作用为主。分子动力学结果显示配体能在受体的结合口袋中稳定存在,同时具备较为稳定的对接构象。结论:基于分子对接技术和分子动力学虚拟筛选潜在的抗癌靶点c-MET的小分子抑制剂,为研发抗癌海洋药物提供科学指导与理论依据。
English Summary:
      Objective: To search for small molecule inhibitors of cancer target c-Met in Marine Small Molecular Library (SWMD) by using computer virtual screening technology and molecular dynamics simulation. Methods: The Ligand Docking Module in Schrodinger was used to investigate the C-Met protein retrieved from the Seaweed Metabolite Database (SWMD) and PDB website.2RFS) was used for molecular docking screening based on receptor,and the results of the top ten docking scores were used for drug resistance analysis using Swiss Adme website. Finally, the best results were simulated with GROMACS. Results: The molecular docking results showed that the top 10 compounds had a good binding effect and docking position with proteins, and the interaction between proteins and compounds was mainly hydrogen bonding. Molecular dynamics results show that the ligand exists stably in the binding pocket of the receptor and has a relatively stable docking conformation. Conclusion: Based on molecular docking technology and molecular dynamics virtual screening of small molecule inhibitors of potential anticancer target c-Met, it provides scientific guidance and theoretical basis for the research and development of anticancer Marine drugs.
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