拉丁美洲天然产品数据库 (LANaPDB):一个更新
Alejandro Gómez-García1, Daniel A Acuña Jiménez2, William J Zamora2,3,4
1DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico.
Journal of chemical information and modeling
|November 6, 2024
概括
更新后的拉丁美洲天然产品数据库 (LANaPDB) 现在包括13,578种化合物,增强了药物设计资源. 这种扩展的数据库为拉丁美洲的天然产品提供了更大的结构多样性和生物活动洞察力.
科学领域:
- 化学信息学是一种化学信息学.
- 药用化学 医学化学
- 药物发现 药物发现 药物发现
背景情况:
- 自然产品 (NP) 数据库对于计算机辅助药物设计 (CADD) 是至关重要的.
- 全球努力的重点是从特定地区编制NP数据.
- LANaPDB被建立为拉丁美洲国家电话的第一个全面数据库.
研究的目的:
- 呈现和分析拉丁美洲自然产品数据库 (LANaPDB) 的最新版本.
- 用新的化合物和详细的表征来扩展数据库.
- 为了增强其对药物设计和发现的实用性.
主要方法:
- 加入了来自哥伦比亚,哥斯达黎加和墨西哥的619种新化合物.
- 进行化学信息特征,包括结构分类和物理化学性质计算.
- 使用MACCS键和Morgan2指纹进行化学空间可视化.
- 增加了对结构多样性,分子复杂性,合成可行性和生物活性的分析.
- 与ChEMBL和PubChem进行交叉引用的化合物.
主要成果:
- 更新后的LANaPDB包含来自七个拉丁美洲国家的十个数据库的13,578种化合物.
- 详细的化学信息分析揭示了结构分类和物理化学性质.
- 新数据包括结构多样性,分子复杂性,合成可行性和生物活性.
- 化合物成功地与ChEMBL和PubChem进行了交叉引用.
结论:
- 更新后的LANaPDB代表了拉丁美洲天然产品研究资源的显著扩大.
- 增强的表征和交叉引用提高了其对药物发现和CADD的价值.
- 该数据库是探索拉丁美洲自然产品的化学多样性和生物活性的关键工具.
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