Ligand-based pharmacophore modelling in search of novel anaplastic lymphoma kinase inhibitors

V. Pratap Reddy Gajulapalli,Juyong Lee,Insuk Sohn

Results in Chemistry（2023）

引用 0|浏览8

暂无评分

摘要

•Multistep virtual screening in combination with MD simulation was carried out to identify potential inhibitors of Anaplastic Lymphoma Kinase.•Two chemically different compounds were identified as potential inhibitors of Anaplastic Lymphoma Kinase.•Molecular docking and MD simulation studies demonstrated that the hit compounds stabilized inside the binding pocket of the Anaplastic Lymphoma Kinase.

查看译文

关键词

Anaplastic lymphoma kinase,Ligand-based pharmacophore,Virtual screening,MD simulation,Molecular docking

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要