원문정보
초록
영어
ROS1 (c-ros oncogene) is one of the gene with mutation in NSCLC (non-small cell lung cancer). The increased expression of ROS1 is leading to the increase proliferation of cell, cell migration and survival. Crizotinib and Entrectinib are the drugs that have been approved by FDA against ROS1 protein, but recently patients started to develop resistance against Crizotinib and there is a need of new drug that could act as an effective drug against ROS1 for NSCLC. In this study, we have performed virtual screening, where compounds are taken from Zinc 15 dataset and molecular docking was performed. The top compounds were taken based upon their binding affinity and their interactions with the residues. The compounds stability and chemical reactivity was also studied through Density Functional theory and their properties. Further study of these compounds could reveal the required information of ROS1-inhibitor complex and in the discovery of potent inhibitors.
목차
1. Introduction
2. Materials and Method
2.1 Preparation of protein and ligand for Molecular docking
2.2 Molecular Docking
2.3 Density Functional Theory
2.4 Drug likeliness Analysis
3. Results
3.1 Molecular docking
3.2 Conceptual DFT
3.3 Drug likeliness prediction
4. Discussion
Reference