相关实验视频
Updated: Jun 30, 2025

13:00
Engineering Antiviral Agents via Surface Plasmon Resonance
Published on: June 14, 2022
2.3K
通过分子模拟来解开SARS-CoV-2变体的结合机制
Shin-Pon Ju1,2, Yung-Cheng Yang1, Hsing-Yin Chen2
1Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-sen University, Kaohsiung 804, Taiwan.
Heliyon
|March 18, 2024
概括
欧米克朗和三角洲变种比野生型的SARS-CoV-2对人类的ACE2受体具有更强的结合. 计算建模揭示突变增强结合亲和力和传染性,告知疫苗和治疗开发对进化的变体.
科学领域:
- 病毒学 病毒学
- 计算生物学 计算生物学
- 生物物理学的生物物理.
背景情况:
- 新出现的SARS-CoV-2变种 (例如,Delta,Omicron) 由于尖端蛋白中的突变,对现有的疫苗和治疗方法构成挑战.
- 尖端蛋白突变可以通过影响与宿主ACE2受体的相互作用来改变病毒感染性和免疫逃避.
研究的目的:
- 通过计算建模,研究SARS-CoV-2尖端蛋白变体 (野生类型,三角形,Omicron) 和人类ACE2受体之间的分子结合机制.
- 阐明特定突变对尖端-ACE2结合亲和力和动力学的影响.
主要方法:
- 使用MARTNI力场进行粗粒度分子动力学 (CGMD) 模拟.
- 推拉弹性带 (NEB) 计算以确定能量屏障过渡.
- 对野生型,三角型和Omicron变种的尖峰-ACE2相互作用的分析.
主要成果:
- 奥米克朗变种表现出最强的结合亲和力 (-128.35 ± 10.91 kcal / mol),其次是三角形和野生型.
- 德尔塔和欧米克朗的关键突变 (例如,Q493R,Q498R) 通过优化静电接触来增强ACE2相互作用.
- 德尔塔显示了最低的过渡状态能量障碍 (9.21 kcal/mol),而野生类型的能量障碍是最高的 (17.87 kcal/mol). 尽管存在双重障碍,但Omicron增加的结合能降低了其整体屏障.
结论:
- 计算建模提供了关于突变如何影响SARS-CoV-2感染力和ACE2结合动力学的残留水平见解.
- 研究结果阐明了变种结合的潜在机制,支持针对新兴菌株的向疫苗和治疗方法的开发.
相关概念视频
Conjugated Proteins
18.3K
Simple proteins and protein complexes contain only amino acids. In contrast, many other proteins, called conjugated proteins, covalently bond with non-protein moieties.
Nucleoproteins are protein complexes that contain nucleic acids, categorized as deoxyribonucleoproteins (DNPs) or ribonucleoproteins (RNPs) respectively. The nucleosome is a typical example of a DNP where nuclear DNA is associated with histone proteins. The major antigen for the Covid-19 virus SARS-CoV is an RNP that is critical...
Nucleoproteins are protein complexes that contain nucleic acids, categorized as deoxyribonucleoproteins (DNPs) or ribonucleoproteins (RNPs) respectively. The nucleosome is a typical example of a DNP where nuclear DNA is associated with histone proteins. The major antigen for the Covid-19 virus SARS-CoV is an RNP that is critical...
18.3K
Leaky Scanning
5.1K
During most eukaryotic translation processes, the small 40S ribosome subunit scans an mRNA from its 5' end until it encounters the first start AUG codon. The large 60S ribosomal subunit then joins the smaller one to initiate protein synthesis. The location of the translation initiation is largely determined by the nucleotides near the start codon as there may be multiple translation initiation sites present on the mRNA. Marilyn Kozak discovered that the sequence RCCAUGG (where R...
5.1K
Globular and Fibrous Proteins
43.7K
Many proteins can be classified into two distinct subtypes - globular or fibrous. These two types differ in their shapes and solubilities.
Globular proteins are also known as spheroproteins and typically are approximately round in shape. They contain a mix of amino acid types and contain differing sequences in their primary structures. Globular proteins have many different functions, such as enzymes, cellular messengers, and molecular transporters. These roles often require the proteins to be...
Globular proteins are also known as spheroproteins and typically are approximately round in shape. They contain a mix of amino acid types and contain differing sequences in their primary structures. Globular proteins have many different functions, such as enzymes, cellular messengers, and molecular transporters. These roles often require the proteins to be...
43.7K
Gene Families
8.8K
Gene families consist of groups of genes proposed to have originated from a common ancestor. Typically these arise through events in which a gene or genes are mistakenly duplicated during cell division. Unlike their parent genes (which are subject to selection pressure to maintain function), these gene copies do not need to preserve their sequences and may evolve at a relatively faster rate.
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...
8.8K
Ligand Binding and Linkage
4.8K
Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked. In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
4.8K

