预测性洞察力从Streptomyces的生物活性化合物作为受体结合的SARS-CoV-2突变菌株的抑制剂 领域:分子对接和动力学模拟方法
Hourieh Kalhor1, Mohammad Hossein Mokhtarian2, Hamzeh Rahimi3
1Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran.
Iranian journal of pharmaceutical research : IJPR
|March 11, 2025
概括
研究人员确定了斯坦博米辛B作为一种潜在的抗病毒化合物,可以对抗SARS-CoV-2变种. 这种天然产品通过向尖端蛋白质来抑制病毒,显示出有前途的承诺.
科学领域:
- 病毒学和药物发现
- 计算化学和分子建模计算化学和分子建模
背景情况:
- SARS-CoV-2尖端蛋白的受体结合域 (RBD) 与人类的ACE2相互作用.
- 许多具有RBD突变的SARS-CoV-2变种已经出现,影响了传染性,致病性,诊断和疫苗有效性.
- 现有的SARS-CoV-2治疗药物对抗性变种的疗效有限.
研究的目的:
- 发现一种具有针对SARS-CoV-2变种强大的抗病毒活性的新型化合物.
- 确定能够抑制SARS-CoV-2 RBD和ACE2之间的相互作用的天然产品.
主要方法:
- 从StreptomeDB数据库中对天然产品进行基于结构的虚拟选.
- 针对SARS-CoV-2 RBD的ACE2结合口袋,包括野生型和变种菌株 (Alpha,Beta,Delta,Lambda,Omicron/BA.1,Omicron/BA.2).这些菌株包括野生型和变种菌株 (Alpha,Beta,Delta,Lambda,Omicron/BA.1).
- 在100个nS的时间内对已识别的复合体进行分子动力学模拟.
主要成果:
- 斯坦博米辛B被确定为一种化合物,具有与SARS-CoV-2 RBD的最高结合亲和力.
- 分子动力学模拟证实了斯坦博米辛B的潜力,有效抑制各种SARS-CoV-2变体.
- 该化合物在ACE2结合口袋中表现出有利的结合相互作用.
结论:
- 斯坦博米辛B是一种由*Streptomyces ambofaciens*产生的类,是一种有前途的天然产品候选物.
- 它可以通过抑制RBD-ACE2结合来有效地对抗当前和未来的SARS-CoV-2变种.
- 进一步研究作为抗病毒治疗药物的斯坦博米辛B是有必要的.
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