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从Piper sarmentosum Roxb.发现潜在的SARS-CoV-2 Nsp1抑制剂的发现使用分子对接

K C Saw¹, A M Ahmad Mokhtar¹, N I Ismail²

¹School of Technology Industry, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

Tropical biomedicine

|August 18, 2024

概括

这项研究确定了Piper sarmentosum Roxb.中的植物化合物. 作为SARS-CoV-2 Nsp1蛋白的潜在抑制剂. N-feruloyltyramine成为最有前途的候选人,显示出破坏病毒功能的潜力.

科学领域:

分子生物学分子生物学
病毒学病毒学
计算化学的计算化学

背景情况:

SARS-CoV-2 Nsp1蛋白对病毒病原性至关重要,通过结合核糖体来抑制宿主mRNA转化和免疫反应.
Nsp1的N终端区域对其功能至关重要,突变削弱了其抑制作用.

研究的目的:

在Piper sarmentosum Roxb.中进行植物化合物的选. 针对Nsp1 N-终端域中的关键残留物.
为了识别具有有利药物可用性概况的潜在NSP1抑制剂.

主要方法:

在Piper sarmentosum Roxb.的112种化合物的选中. 在SARS-CoV-2 Nsp1.1中对抗五种向残留物 (Glu36,Glu37,Arg99,Arg124,Lys125) 的检测.
对已识别的化合物进行药物可用性评估和分子相互作用分析 (疏水性,键,π-).
瑞士ADME分析以评估药物动力学特性并确定抑制剂.

主要成果:

确定了五种化合物,包括耻辱醇,N-费鲁尔提拉胺和β-醇,作为潜在的NSP1抑制剂.
N-feruloyltyramine表现出强烈的结合相互作用和有利的药物可用性,使其成为理想的候选人.
分子动力学模拟表明,N-feruloyltyramine结合增加了NSP1的N-终端环区域 (残留物54-70) 的灵活性,可能会影响蛋白质的稳定性和功能.

结论:

Piper sarmentosum Roxb. 胡香的香料是一种常见的药物. 含有可能抑制SARS-CoV-2 Nsp1.1的化合物.
N-feruloyltyramine 是一个有前途的NSP1抑制剂候选人,需要进一步研究.
相互作用机制表明N-feruloyltyramine可能会破坏NSP1的稳定,这为抗击SARS-CoV-2提供了一种新的治疗策略.

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相关概念视频

Single Nucleotide Polymorphisms-SNPs

Single Nucleotide Polymorphisms-SNPs

A single nucleotide polymorphism or SNP is a single nucleotide variation at a specific genomic position in a large population. It is the most prevalent type of sequence variation found in the human genome. Point mutations that occur in more than 1% of the population qualify as SNPs. These are present once every 1000 nucleotides on an average in the human genome. Replacement of a purine with another purine (A/G) or a pyrimidine with another pyrimidine (C/T) is known as a transition. In contrast,...