哥斯达黎加自然产品存储库 (NAPRORE-CR):一个开放访问数据库
Daniel A Acuña-Jiménez1, Jose Rodríguez-Zúñiga2, Daniela Gutiérrez-Ramírez2
1DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, México.
Journal of chemical information and modeling
|September 18, 2025
概括
哥斯达黎加,哥斯达黎加.
科学领域:
- 自然产品化学 自然产品化学
- 生物信息学是一种生物信息学.
- 药物发现 药物发现
背景情况:
- 自然产品是生物活性化合物的重要来源,用于药物发现,化品和农药.
- 哥斯达黎加是全球生物多样性热点,使其成为新型自然产品的丰富来源.
- 现有的数据库缺乏专门来自哥斯达黎加的自然产品的全面集合.
研究的目的:
- 建立哥斯达黎加自然产品存储库 (NAPRORE-CR),这是一个专门的哥斯达黎加自然产品数据库.
- 编制这些化合物的结构数据和预测性质.
- 评估它们在各种行业中的潜在应用.
主要方法:
- 汇编了来自哥斯达黎加的1161种天然产品.
- 附有结构分类和物理化学性质的注释 (例如,MW,HBD,HBA,RB,AlogP,TPSA).
- 计算复杂的描述符 (例如,SA分数,QED,nSPS) 和与药物,农药和化品进行比较.
- 与PubChem和ChEMBL进行交叉引用以进行活动预测.
主要成果:
- 纳普罗雷-CR版本1含有1161种化合物,具有不同的结构和物理化学特性.
- 化合物具有适用于药物发现,化品和天然农药应用的特性.
- 在NAPRORE-CR化合物和现有的药物和天然农药之间观察到结构相似性.
- 通过活动预测,确定了潜在的新应用.
结论:
- NAPRORE-CR是哥斯达黎加天然产品的首个数据库,支持开放科学和公平数据原则.
- 存储库的化合物显示出各种工业应用的巨大潜力.
- NAPRORE-CR 作为一种有价值的资源,用于识别新型生物活性化合物,并指导未来的研究.
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