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相关概念视频

Gene Families01:57

Gene Families

9.8K
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...
9.8K
Globular and Fibrous Proteins02:21

Globular and Fibrous Proteins

46.7K
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...
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Ligand Binding Sites02:40

Ligand Binding Sites

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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...
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Ligand Binding Sites02:40

Ligand Binding Sites

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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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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...
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Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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MGDB:一个精心策划的分子粘剂数据库.

Chenxin Li1, Haolin Luo1, Yu Pang1

  • 1Joint International Research Laboratory of Synthetic Biology and Medicine, Ministry of Education, Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, School of Biology and Biological Engineering, South China University of Technology, Guangzhou 510006, China.

Nucleic acids research
|November 9, 2025
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概括

研究人员开发了MGDB,一个新的分子粘剂 (MGs) 数据库,以帮助药物设计. 该资源整合了结构,药理和计算数据,加速了新疗法的发现.

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科学领域:

  • 药用化学 医学化学
  • 药物发现 药物发现 药物发现
  • 生物信息学是一种生物信息学.

背景情况:

  • 分子粘剂 (MGs) 是调节蛋白质与蛋白质相互作用的小分子,为各种疾病提供治疗潜力,包括那些具有难以治疗的目标的疾病.
  • 越来越多的批准和临床阶段的基于MG的药物突显了它们的重要性,但缺乏集中数据阻碍了合理的药物设计.
  • 现有的数据库无法全面整合对理解和开发分子粘剂至关重要的各种数据类型.

研究的目的:

  • 创建MGDB,一个专门的,对分子粘剂开放的数据库.
  • 来自不同来源的MGs的结构,药理,计算和ADMET数据的整合.
  • 为了促进研究人员对分子粘合剂景观的探索,并支持人工智能驱动的药物设计.

主要方法:

  • 从162个出版物和156项专利中策划了7396种分子合剂.
  • 在201个目标和108个效应器中整合了9728个生物活性数据点.
  • 编制了115,296个计算的物理化学特性和270,785个ADMET配置文件.
  • 启用基于文本和化学结构的查询,可与外部数据库互操作.

主要成果:

  • MGDB提供了一个全面的分子粘剂数据库.
  • 该数据库包括结构,生物活性,物理化学和ADMET信息.
  • MGDB支持高级搜索功能和链接到PubChem和ChEMBL等外部资源.

结论:

  • MGDB解决了对分子糊的集中,专业数据库的关键需求.
  • 该资源为研究人员提供精选的数据,以探索分子研究和加速药物发现.
  • 在分子粘剂领域,MGDB是人工智能驱动的合理治疗设计的宝贵平台.