Bhuiyan Marjanur Rahman, Ahmed Khondoker Shahin, Reza Md Sharif, Hossain Hemayet, Siam Syed Mumtahin Mannan, Nayan Shahriar, Jafrin Sarah, Shuvo Sadikur Rahman, Ud Daula A F M Shahid
Department of Pharmacy, Noakhali Science and Technology University, Sonapur, Noakhali, 3814, Bangladesh.
Chemical Research Division, Bangladesh Council of Scientific and Industrial Research (BCSIR), Dhaka, 1205, Bangladesh.
Heliyon. 2025 Jan 7;11(2):e41749. doi: 10.1016/j.heliyon.2025.e41749. eCollection 2025 Jan 30.
Vascular endothelial growth factor receptor-2 (VEGFR2) plays a pivotal role in promoting angiogenesis and contributing to the growth and progression of renal cancer. Hence, the current investigation was undertaken with the aim of identifying safe and potent phytochemicals from whole plant extract (AiWE) that can efficiently suppress the overexpression of VEGFR2. HPLC analysis identified and quantified 11 polyphenols in considerable amounts in AiWE. All the compounds showed good binding energies with VEGFR2 in the molecular docking study, except catechin hydrate and rutin hydrate. However, among the polyphenols, myricetin exhibited an almost similar hydrogen bonding pattern with the active site of VEGFR2. The all-atom molecular dynamic simulation revealed that myricetin showed a very stable interaction with the active site of VEGFR2 throughout the simulation. Based on these results, it is suggested that myricetin may inhibit angiogenesis by suppressing the VEGFR2 signaling, thereby impeding the growth and progression of renal cancer.
血管内皮生长因子受体-2（VEGFR2）在促进血管生成以及推动肾癌的生长和进展过程中发挥着关键作用。因此，本次研究旨在从全株提取物（AiWE）中鉴定出安全且有效的植物化学物质，这些物质能够有效抑制VEGFR2的过表达。高效液相色谱分析鉴定并定量了AiWE中含量可观的11种多酚类物质。在分子对接研究中，除了儿茶素水合物和芦丁水合物外，所有化合物与VEGFR2均表现出良好的结合能。然而，在这些多酚类物质中，杨梅素与VEGFR2的活性位点呈现出几乎相似的氢键模式。全原子分子动力学模拟显示，在整个模拟过程中，杨梅素与VEGFR2的活性位点表现出非常稳定的相互作用。基于这些结果，表明杨梅素可能通过抑制VEGFR2信号传导来抑制血管生成，从而阻碍肾癌的生长和进展。
