对内素的分子对接,用于研究类甘氨酸结合机制
Arina G Arakelian1, Gennady N Chuev1, Timur V Mamedov1
1Institute of Theoretical and Experimental Biophysics, RAS, Institutskaya ul., 3, 142290 Pushchino, Moscow Oblast, Russia.
Molecules (Basel, Switzerland)
|November 27, 2024
概括
计算方法成功阐明了单域内素的糖结合机制,证实了它们在抗击细菌感染和生物膜方面的工业应用潜力.
科学领域:
- 生物化学 生物化学
- 计算生物学 计算生物学
- 微生物学 微生物学
背景情况:
- 菌体内溶会降解细菌酸甘油,提供对生物膜和感染的工业应用.
- 单域内素缺乏专门的结合域,具有尚未探索的丁糖结合机制.
- 这种机制的实验阐明在实验上具有挑战性.
研究的目的:
- 使用计算方法探索单域内素的结合机制.
- 为此目的,分析分子对接和生物信息工具的性能.
- 根据现有的实验数据验证计算预测.
主要方法:
- 使用的Autodock Vina 1.1.2用于分子对接和受体-连接体亲和度计算.
- 使用AmberTools 24的3D-RISM模块进行具有约束力的能量计算.
- 预测和验证了两个潜在的单域内素-连接物结合机制.
主要成果:
- 分子对接支持了以前对菌体内素PlyG的丁糖结合的实验结果.
- 无论是Autodock Vina还是3D-RISM都预测,单域内素可以结合peptidoglycan.
- 维纳 (Vina) 提供了精确的蛋白质-连接体亲和关系的数值估计,而3D-RISM提供了比较值.
结论:
- 计算方法,特别是分子对接和3D-RISM,对于研究单域内素结合机制是有效的.
- 单域内多利辛具有结合酸甘的能力.
- 这些发现支持了内素的潜在工业和治疗应用.
关键词:
3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D-RISM 3D is also known as 3D-RISM维纳的自动码头细胞壁上的细胞壁.恩多利辛 (endolysin) 是一种内分离剂.分子对接的分子对接.酸甘油可以是酸甘油相关概念视频
Peptidoglycan Synthesis
2
Structure of PeptidoglycanPeptidoglycan is a vital structural component of the bacterial cell wall, providing mechanical strength and shape to the cell. It consists of repeating units of two sugars—N-acetylglucosamine (NAG) and N-acetylmuramic acid (NAM)—linked by β-1,4 glycosidic bonds. These sugar chains are cross-linked by short peptide chains, forming a mesh-like polymer that surrounds the bacterial plasma membrane.Cytoplasmic Phase – Precursor SynthesisPeptidoglycan...
2
Lysosomal Hydrolases
3.8K
Lysosomes are the site for the degradation of macromolecules and biological polymers released during membrane trafficking events such as secretory, endocytic, autophagic, and phagocytic pathways. The membrane-enclosed area of the lysosome, called the lumen, contains hydrolytic enzymes active in an acidic environment. These acid hydrolases are functional at a pH between 4.5 and 5 and are involved in cellular processes such as cell signaling, energy metabolism, restoration of the plasma membrane,...
3.8K
Formation of Lipopolysaccharides
1
Lipopolysaccharides (LPS) are crucial components of the outer membrane of Gram-negative bacteria, serving both structural and functional roles. It contributes to membrane stability and protects bacteria from host immune responses. LPS is composed of three major regions—lipid A, a core oligosaccharide, and an O antigen. The biosynthesis and assembly of LPS involve a highly coordinated set of enzymatic reactions and transport mechanisms. Additionally, LPS is recognized as an endotoxin,...
1
Ligand Binding Sites
12.7K
Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
12.7K


