通过生物信息学分析,探索黑中的潜在植物化合物作为抗SARS-CoV-2感染的药物分子
Md Ahad Ali1,2, Humaira Sheikh1,3, Md Selim Reza1,4
1Bioinformatics Lab, Department of Statistics, University of Rajshahi, Rajshahi, Bangladesh.
PloS one
|March 11, 2026
概括
这项研究探讨了黑.
科学领域:
- 计算机化药物发现.
- 生物信息学是一种生物信息学.
- 自然产品化学 自然产品化学
背景情况:
- 对于SARS-CoV-2存在有限的天然药物选择.
- 疫苗的有效性因病毒突变而减弱.
- 黑 (BC) 具有药用潜力,但缺乏严格的SARS-CoV-2调查.
研究的目的:
- 为了识别黑中强大的生物活性化合物,对抗SARS-CoV-2的目标.
- 评估已识别的化合物的药物相似性和稳定性.
主要方法:
- 对11个SARS-CoV-2和宿主蛋白目标的生物信息学分析.
- 计算BC植物化合物的结合亲和度 (BAS) 评分.
- 分子动力学模拟和MM-GBSA用于稳定性评估.
- 亚德米特,生物活性和DFT分析.
主要成果:
- 五个顶级植物化合物 (西利比宁,塔拉克塞罗尔,贝塔阿米林,循环阿醇,阿尔法-醇) 已被确定具有高平均BAS.
- 稳定的结合相互作用证实了ACE2-西利宁,斯派克-β胺和MAPK8-塔拉醇复合体.
- 由ADMET,生物活性和DFT分析支持的有希望的药物相似性.
结论:
- 黑含有有希望的植物化合物用于SARS-CoV-2治疗.
- 已识别的化合物表现出稳定的结合和有利的药物特性.
- 这些发现为替代基于自然的COVID-19疗法提供了潜力.
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