大量恶性肿瘤，包括乳腺癌、非小细胞肺癌和慢性粒细胞白血病，都是由异常的酪氨酸激酶信号引起的。由于目前的化疗药物有毒，癌症患者迫切需要寻找无毒或低毒的新型药物，以杀灭肿瘤细胞并阻止其生长。本研究描述了对药物库中的物质进行计算机模拟，作为EGFR抑制剂的研究。首先，使用药效团技术对药物库进行筛选，选择埃洛替尼（DB00530）作为基准化合物。然后，使用ADMET对选定的配体进行筛选，将命中的化合物进行对接。对接结果中的先导化合物进行了DFT和分子动力学模拟研究。通过药效团技术，筛选出23个化合物进行虚拟药物库筛选。通过ADMET预测，找到了一个命中分子作为对接研究的对象。根据研究结果，DB03365分子通过与氨基酸发生多个氢键相互作用，与EGFR活性位点结合。此外，DFT分析显示，DB03365化合物在目标蛋白的配合位点具有较高的反应活性，基于ELUMO、EHOMO和能带能隙。100纳秒的分子动力学模拟显示，配体与EGFR蛋白的残基相互作用是结构稳定性和功能性的必要部分。然而，DB03365是一种有前途的先导分子，其在性能和体外体内实验证实研究中表现优于参考化合物。需要对其进行进一步验证。由Ramaswamy H. Sarma传达。

Numerous malignancies, including breast cancer, non-small cell lung cancer, and chronic myeloid leukemia, are brought on by aberrant tyrosine kinase signaling. Since the current chemotherapeutic medicines are toxic, there is a great need and demand from cancer patients to find novel chemicals that are toxic-free or have low toxicity and that can kill tumor cells and stop their growth. This work describes the in-silico examination of substances from the drug bank as EGFR inhibitors. Firstly, drug-bank was screened using the pharmacophore technique to select the ligands and Erlotinib (DB00530) was used as matrix compound. The selected ligands were screened using ADMET and the hit compounds were subjected to docking. The lead compound from the docking was subjected to DFT and MD simulation study. Using the pharmacophore technique, 23 compounds were found through virtual drug bank screening. One hit molecule from the ADMET prediction was the subject of docking study. According to the findings, DB03365 molecule fits to the EGFR active site by several hydrogen bonding interactions with amino acids. Furthermore, DFT analysis revealed high reactivity for DB03365 compound in the binding pocket of the target protein, based on ELUMO, EHOMO and band energy gap. Furthermore, MD simulations for 100 ns revealed that the ligand interactions with the residues of EGFR protein were part of the essential residues for structural stability and functionality. However, DB03365 was a promising lead molecule that outperformed the reference compound in terms of performance and in-vitro and in-vivo experiments needs to validate the study.Communicated by Ramaswamy H. Sarma.