植物化学物质作为癌症治疗的潜在AXL抑制剂:一项计算研究
Abdelbaset Mohamed Elasbali1, Afnan Elayyan Mousa Elayyan1, Salem Hussain Alharethi2
1Department of Clinical Laboratory Science, College of Applied Sciences-Qurayyat, Jouf University, Qurayyat, Saudi Arabia.
Computational biology and chemistry
|August 22, 2025
概括
这项研究确定了天然化合物Neogitogenin和Solaspigenin作为AXL受体激酶的潜在抑制剂,为转移性癌症和耐药性提供了新的治疗途径.
科学领域:
- 生物化学
- 药理学
- 计算生物学
背景情况:
- 在免疫和癌症等疾病中,TAM受体氨酸激酶 (Tyro3,AXL,Mer) 是至关重要的.
- AXL信号驱动癌症的进展,转移和治疗耐药性, 使其成为关键目标.
- 高AXL表达与肺癌,乳腺癌,胰腺癌,卵巢癌,结肠癌和黑色素瘤的预后不佳相关.
研究的目的:
- 将印度药用植物中的植物化学物质实际选为潜在的AXL抑制剂.
- 确定可调节癌症治疗的AXL信号的新型天然化合物.
主要方法:
- 从IMPPAT 2.0数据库中对17908种植物化学物质进行虚拟选.
- 物理化学性质过 (利宾斯基的五项规则) 和分子对接与AXL.
- 通过ADMET,PAINS和PASS分析进行分子动力学模拟.
主要成果:
- 已有11676种化合物通过了最初的药物特性过器.
- 尼奥吉托基宁和索拉斯皮基宁对AXL结合口袋具有很高的结合亲和力 (-10. 1至-10. 8千卡/mol).
- 分子动力学模拟证实了Neogitogenin和Solaspigenin的稳定蛋白质配体复合体.
结论:
- 尼奥吉托基宁和索拉斯皮基宁是AXL的有希望的天然抑制剂.
- 这些化合物具有有利的类似药物的特性和稳定的结合,表明癌症治疗的潜力.
- 用这些天然化合物调节AXL可能为R428等合成抑制剂提供替代品.
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