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对植物性化合物作为纤维细胞生长因子受体1抑制剂的预测性见解:一个综合分子对接和动态模拟研究

Mohammad Ali Abdullah Almoyad¹, Shadma Wahab², Mohammed Nazam Ansari³

¹Department of Basic Medical Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Saudi Arabia.

Journal of biomolecular structure & dynamics

|April 26, 2024

概括

研究人员确定了Mundulone,一种植物性化合物,作为癌症治疗中的纤维细胞生长因子受体1 (FGFR1) 的有希望的抑制剂. 这种天然产品通过向FGFR1信号,显示出开发新抗癌药物的潜力.

科学领域:

自然产品化学自然产品化学
计算机化药物发现.
在瘤学瘤学.

背景情况:

新型抗癌剂对于药物开发至关重要.
来自植物的生物活性植物成分为抗癌药物发现提供了一个有希望的途径.
纤维细胞生长因子受体1 (FGFR1) 是一个关键的信号蛋白,与癌症进展有关.

研究的目的:

将生物活性植物成分虚拟选为潜在的FGFR1.1抑制.
从IMPPAT 2.0数据库中识别有前途的FGFR1抑制剂.
评估潜在候选药物的类似药物特性和结合特性.

主要方法:

从IMPPAT 2.0数据库中对植物成分进行虚拟选.
物理化学性质过,结合亲和度计算,PAINS,ADMET和PASS分析等.
分子动力学模拟 (MDS) 和构造分析的基本动力学.

主要成果:

蒙杜隆被确定为一种潜在的化合物,对FGFR1.1有明显的亲和力.
蒙杜隆与FGFR1的ATP结合部位残留物表现出特定的相互作用.
分子动力学模拟显示了Mundulone与FGFR1.1的有利结合动力学和稳定性.

结论:

蒙杜隆对FGFR1抑制具有有前途的结合亲和力,特异性相互作用和有利的药物特征.
蒙杜隆是抗癌药物开发的有希望的主要候选药物.
需要进一步的实验验证,以确认Mundulone的治疗疗效和安全性.

关键词:

纤维细胞生长因子受体1 癌症癌症癌症癌症癌症发现药物的发现.这是一个单一的世界.植物成分植物成分虚拟选虚拟选虚拟选

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