从生中获得的生物活性化合物对拉萨热病病毒核蛋白的in-silico研究
Antai E Eyo1, Uwem Okon Edet2,3, Mohnad Abdalla4
1Department of Biological (Microbiology) Oceanography, Institute of Oceanography, University of Calabar, Calabar, PMB1115, Cross River State, Calabar, Nigeria.
Scientific reports
|December 4, 2025
概括
四种生衍生化合物显示出作为拉萨发烧病毒 (LFV) 治疗药物的前景. 在分析中发现了与LFV核蛋白 (NP) 的有利相互作用,这表明药物开发的潜力.
科学领域:
- 病毒学 病毒学
- 计算化学计算化学
- 药理学 药理学是指药理学的学科.
背景情况:
- 拉萨热病毒 (Lassa fever virus,LFV) 核蛋白 (NP) 与脱氧胺三酸盐 (dTTP) 复合,对于病毒RNA合成和干扰素抑制至关重要.
- 在开发抗病毒疗法和针对拉萨热的疫苗方面,LFV NP是关键目标.
研究的目的:
- 为了评估四种生物活性化合物:shogaol,6-gingerol,8-gingerol和10-gingerol的in silico抗LFV潜力.
- 研究这些化合物与LFV NP活性位点 (3MX2) 的结合相互作用和分子动力学.
主要方法:
- 这四种化合物的分子对接与LFV NP活性部位.
- 300 ns的分子动力学模拟.
- 动态交叉相关性,主要组件分析 (PCA) 和密度函数理论 (DFT) 分析.
- 药物动力学性质的预测 (ADMET,SASA,PSA,MolSA). 药物动力学性质的预测 (ADMET,SASA,PSA,MolSA). 药物动力学性质的预测. 药物动力学性质的预测.
主要成果:
- 化合物与LFV NP.表现出有利的对接亲和力 (-7.4至-7.7千卡/mol)
- 分子动力学模拟表明稳定的复合物形成,特别是与8-gingerol.
- DFT分析显示了微小的能量差距,表明化合物的反应性.
- 药物动力学评估表明,口服药物是很好的候选药物.
结论:
- 研究的生衍生化合物显示出作为抗LFV剂的显著的in silico潜力.
- 有利的结合相互作用和药理动力学特征支持对拉萨热病治疗进行进一步的体内研究.
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