Pharmacophore modeling, virtual screening, molecular docking and dynamics studies for the discovery of HER2-tyrosine kinase inhibitors: An in-silico approach

Gurubasavaraja Swamy Purwarga Matada,Prasad Sanjay Dhiwar,Nahid Abbas,Ekta Singh,Abhishek Ghara,Rajesh Patil,Nulgumnalli Manjunathaiah Raghavendra

Journal of Molecular Structure（2022）

引用 7|浏览3

暂无评分

摘要

•EGFR/HER2 are the rational target to discover a small molecule inhibitors.•Molecular docking and pharmacophore modeling are the important tools in the virtual screening.•Selected hits represent a stable binding with the important binding-site residue.

查看译文

关键词

Breast cancer,Pharmacophore,HER2,Docking,Molecular dynamics

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