Abstract
Background:
Non-Small Cell Lung Cancer (NSCLC) alone is the leading cause of deaths
worldwide. ROS1 is a receptor tyrosine kinase (RTK), eminently recognized as the stereotyped oncogenic
driver. These RTKs trigger an array of physiological regulations via cellular signal transduction
pathways, which are crucial for cancer development. This attributed ROS1 as an appealing and potential
target towards the targeted cancer therapy. The present research aims to propound out an effective
contemporary inhibitor for targeting ROS1 with a high affinity.
Methods:
Molegro Virtual Docker (MVD) provided a flexible docking platform to find out the bestestablished
drug as an inhibitor for targeting ROS1. A similarity search was accomplished against the
PubChem database to acquire the corresponding inhibitor compounds regarding the Entrectinib (Pub-
Chem ID: 25141092). These compounds were docked to procure the high-affinity inhibitor for the target
protein via virtual screening. A comparative study between the control molecule (PubChem ID:
25141092)and the virtual screened compound(PubChem ID-25175866) was performed for the relative
analysis of their salient features, which involved pharmacophore mapping, ADMET profiling, and
BOILED-Egg plot.
Results:
The virtual screened compound (PubChem ID-25175866) possesses the lowest rerank score
(-126.623), and the comparative ADMET analysis also shows that it is a potential and effective inhibitor
for ROS1 among the selected inhibitors.
Conclusion:
The present study provided a scope for the ROS1 inhibitor as significant prevention for nonsmall
cell lung cancer (NSCLC). It can be upheld for future studies as a promising support via in vivo studies.