海洋衍生化合物作为抗癌和抗菌药物开发中Hsp90的潜在抑制剂:一个全面的基研究
Mebarka Ouassaf1, Lotfi Bourougaa1, Samiah Hamad Al-Mijalli2
1Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra 707000, Algeria.
Molecules (Basel, Switzerland)
|December 23, 2023
概括
海洋化合物显示出作为新的抗癌和抗菌药物的潜力. 计算方法确定了六种有前途的Hsp90抑制剂,具有有利的特性和稳定的结合,为药物开发铺平了道路.
科学领域:
- 海洋天然产品化学 海洋天然产品化学
- 计算机化药物发现.
- 药品化学 药品化学 是一个
背景情况:
- 海洋化合物是新型抗炎和抗菌药物的丰富来源.
- 热冲击蛋白90 (Hsp90) 是抗癌和抗微生物疗法的验证标.
研究的目的:
- 使用计算方法识别新的海洋衍生Hsp90抑制剂.
- 评估潜在的海洋药物候选药物的药物相似性和结合稳定性.
主要方法:
- 来自CMNPD数据库的31,488种海洋化合物的基于结构的药模拟和虚拟选.
- 在 silico ADMET 预测和分子对接,以评估药物相似性和结合亲和力.
- 分子动力学模拟和MM-PBSA计算以评估复杂稳定性.
主要成果:
- 为Hsp90.0.开发了一个DDRRR药模型.
- 六种海洋化合物 (CMNPD 22591, 9335, 10015, 360799, 15115, 20988) 具有很高的结合亲和力 (< -8.3 kcal/mol). 这些化合物具有很高的结合亲和力 (< -8.3 kcal/mol).
- 五种化合物表现出有利的in silico ADMET配置文件,并与Hsp90形成稳定的复合物超过100 ns.
结论:
- 新型海洋化合物显示出作为抗癌和抗菌剂的巨大潜力.
- 已确定的Hsp90抑制剂代表了进一步制药开发的有希望的线索.
- 计算药物发现策略对于识别生物活性海洋天然产品是有效的.
关键词:
ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME ADME抗菌剂是一种抗菌剂.这是一种抗癌药物.在对接模拟中进行对接模拟.发现药物的发现.海洋生物活性分子海洋生物活性分子分子动力学模拟的模拟.更多相关视频
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