Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120, Halle Saale, Germany.
BMC Complement Altern Med. 2013 Apr 16;13:88. doi: 10.1186/1472-6882-13-88.
Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. We present CamMedNP - a new database beginning with more than 2,500 compounds of natural origin, along with some of their derivatives which were obtained through hemisynthesis. These are pure compounds which have been previously isolated and characterized using modern spectroscopic methods and published by several research teams spread across Cameroon.
In the present study, 224 distinct medicinal plant species belonging to 55 plant families from the Cameroonian flora have been considered. About 80 % of these have been previously published and/or referenced in internationally recognized journals. For each compound, the optimized 3D structure, drug-like properties, plant source, collection site and currently known biological activities are given, as well as literature references. We have evaluated the "drug-likeness" of this database using Lipinski's "Rule of Five". A diversity analysis has been carried out in comparison with the ChemBridge diverse database.
CamMedNP could be highly useful for database screening and natural product lead generation programs.
计算机辅助药物设计（CADD）通常涉及大型化合物数据集的虚拟筛选（VS），而此类数据集的可用性对于药物发现协议至关重要。我们提出了 CamMedNP-一个新的数据库，它以超过 2500 种天然来源的化合物以及通过半合成获得的一些衍生物开始。这些都是纯化合物，已经使用现代光谱方法进行了分离和表征，并由分布在喀麦隆的多个研究小组发表。
在本研究中，考虑了来自喀麦隆植物区系的 55 个植物科中 224 种不同的药用植物物种。其中约 80%的物种已在国际公认的期刊上发表和/或引用。对于每个化合物，都提供了优化的 3D 结构、类药性、植物来源、采集地点和目前已知的生物活性，以及文献参考。我们使用 Lipinski 的“五规则”评估了该数据库的“类药性”。还进行了与 ChemBridge 多样化数据库的多样性分析比较。
CamMedNP 可用于数据库筛选和天然产物先导化合物生成计划。
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