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.

背景：仅非小细胞肺癌 (NSCLC) 是全球死亡的主要原因。ROS1 是一种受体酪氨酸激酶 (RTK)，被公认为是定型的致癌驱动因子。这些 RTK 通过细胞信号转导途径触发一系列生理调节，这对于癌症的发展至关重要。这将 ROS1 视为靶向癌症治疗的一个有吸引力的潜在目标。本研究旨在提出一种有效的当代抑制剂，以高亲和力靶向 ROS1。

方法：Molegro Virtual Docker (MVD) 提供了一个灵活的对接平台，以找出作为靶向 ROS1 抑制剂的最佳药物。针对 PubChem 数据库完成了相似性搜索，以获取有关 Entrectinib（Pub-Chem ID：25141092）的相应抑制剂化合物。对接这些化合物以通过虚拟筛选获得目标蛋白的高亲和力抑制剂。对对照分子 (PubChem ID: 25141092) 和虚拟筛选化合物 (PubChem ID-25175866) 进行了比较研究，以对其显着特征进行相对分析，包括药效团映射、ADMET 分析和 BOILED-Egg 图。

结果：虚拟筛选的化合物（PubChem ID-25175866）具有最低的rerank分数（-126.623），比较ADMET分析也表明它是所选抑制剂中ROS1的潜在有效抑制剂。

结论：本研究为 ROS1 抑制剂作为非小细胞肺癌 (NSCLC) 的显着预防提供了一个范围。通过体内研究，它可以作为未来研究的有希望的支持得到支持。