药物再利用是发现现有药物的新活性。最近，已知的抗蠕虫药物阿苯达唑引起了抗癌药物的关注。阿苯达唑与一种酪氨酸激酶蛋白受体——血管内皮生长因子受体-2（VEGFR-2）的相互作用的可行证据仍不明确。抑制VEGFR-2受体可以阻止肿瘤生长。本研究调查了阿苯达唑与VEGFR-2的相互作用。发现该相互作用显示出结合能量ΔG=-7.12 kcal/mol，抑制浓度(Ki)=6.04 μM，与标准药物（42Q1170A）的正对照比较显示为ΔG=-12.35 kcal/mol，Ki=881 μM。关键残基Asp1046通过氢键与阿苯达唑发生相互作用。分子动力学模拟研究显示，VEGFR-2受体与阿苯达唑结合复合体的稳定轨迹呈现显著高的结合自由能，从分子力学广义Born和表面积研究计算得到ΔG=-42.07±2.4 kcal/mol。结合能量高，复合物更稳定。分子对接轨迹的主成分分析表明，高阶模式下的有序运动，意味着VEGFR-2和阿苯达唑复合物与标准药物42Q相比具有高度稳定性。因此，本研究表明阿苯达唑在抑制血管生成方面具有潜在效果，通过与VEGFR-2的潜在相互作用进行确认。研究结果将有助于未来阿苯达唑在抗癌治疗中的开发。 版权声明：© 2023 Gaikwad等。本文为开放获取文章，在署名-相同方式共享的创作共用协议下提供发布，允许任意使用、分发和再制作，前提是原始作者和来源得到适当的署名。

Drug repurposing is the finding new activity of the existing drug. Recently, Albendazole's well-known antihelmintic has got the attention of an anticancer drug. Plausible evidence of the interaction of Albendazole with one of the types of tyrosine kinase protein receptor, vascular endothelial growth factor receptor-2 (VEGFR-2) is still not well understood. Inhibition of the VEGFR-2 receptor can prevent tumor growth. The current study investigated the interaction of Albendazole with VEGFR-2.It was found that the said interaction exhibited potent binding energy ΔG = -7.12 kcal/mol, inhibitory concentration (Ki) = 6.04 μM, and as positive control comparison with standard drug (42Q1170A) showed ΔG = -12.35 kcal/mol and Ki = 881 μM. The key residue Asp1046 was formed involved hydrogen bonding with Albendazole. The molecular dynamics simulation study revealed the stable trajectory of the VEGFR-2 receptor with Albendazole bound complex having significant high free energy of binding as calculated from Molecular Mechanics Generalized Born and Surface Area study ΔG = -42.07±2.4 kcal/mol. The binding energy is significantly high for greater stability of the complex. Principal component analysis of molecular docking trajectories exhibited ordered motion at higher modes, implying a high degree of VEGFR-2 and Albendazole complex stability as seen with the standard drug 42Q. Therefore, the current work suggests the role of Albendazole as a potent angiogenesis inhibitor as ascertained by its potential interaction with VEGFR-2. The findings of research will aid in the future development of Albendazole in anticancer therapy.Copyright: © 2023 Gaikwad et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.