拉丁美洲天然产品数据库的更新和ADMET资料:LANaPDBB
Alejandro Gómez-García1, Martin J Lavecchia2, Dionisio A Olmedo3
1DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico.
Molecular informatics
|December 10, 2025
概括
更新后的拉丁美洲天然产品数据库 (LANaPDB) 现在包含14742种化合物. 分析显示,这些天然产品具有有利的吸收,分布,新陈代谢,分泌和毒性 (ADMET) 概况,类似于已批准的药物.
科学领域:
- * * 自然产品化学 自然产品化学
- * 医学化学 医学化学
- * 生物信息学是一门学科.
背景情况:
- * 拉丁美洲国家已经开发了自然产品 (NP) 的复合数据库.
- *拉丁美洲天然产品数据库 (LANaPDB) 作为一个开放的,统一的集合.
- *LANaPDB代表了拉丁美洲地区独特的NP资源.
研究的目的:
- * 报告LANaPDB的重大更新,包括新化合物和评估ADMET属性.
- * 为了将LANaPDB化合物的ADMET资料与其他主要的NP数据库和批准的药物进行比较.
- * 提供免费访问的最新数据库和分析代码.
主要方法:
- * 加入了来自阿根廷的1164种新化合物 (NaturAr) 和来自巴拿马的132种新化合物.
- * 为LANaPDB化合物计算了41个与吸收,分布,代谢,分泌和毒性 (ADMET) 相关的参数.
- *与通用天然产品数据库和批准的小分子药物进行了ADMET概况的比较.
主要成果:
- * 更新后的LANaPDB包括14742个不重复的化合物.
- * LANaPDB,通用天然产品数据库和批准的药物共享类似的ADMET配置文件.
- *大多数LANaPDB化合物表现出有利的药理动力学特性 (高生物可用性,分布,血蛋白结合,BBB透) 和低毒性潜力.
结论:
- *更新后的LANaPDB是拉丁美洲天然产品研究的宝贵资源.
- *LANaPDB化合物具有有前途的类似药物的特性,与现有的药品可比.
- *免费使用的数据库和分析工具有助于进一步的研究和药物发现工作.
相关概念视频
Drug Nomenclature
2.9K
During the development of a new pharmaceutical, the manufacturer initially assigns a code name to the drug. Once approved, the drug receives a United States Adopted Name (USAN)—a generic, nonproprietary designation. Upon being listed in the United States Pharmacopeia, this nonproprietary name becomes the drug's official name. Additionally, the manufacturer assigns a proprietary name or trademark, which serves as the brand name under which the drug is marketed. It is worth noting that...
2.9K
Structure-Activity Relationships and Drug Design
1.6K
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
1.6K
Local Anesthetics: Chemistry and Structure-Activity Relationship
6.3K
Local anesthetics (LAs) are drugs that induce a temporary loss of sensation in a limited body area, preventing pain. Cocaine was the first local anesthetic discovered in the late 19th century. Cocaine is a benzoic acid ester obtained from the leaves of coca shrubs and was often used for its psychotropic effects. Cocaine was first isolated in 1860 by Albert Niemann. Sigmund Freud studied the physiological actions of cocaine. Carl Koller later introduced it into clinical practice in 1884 as a...
6.3K
Drug Biotransformation: Overview
3.5K
Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
3.5K
Ligand Binding Sites
8.5K
8.5K
Ligand Binding Sites
14.8K
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...
14.8K


