AfroDb: a select highly potent and diverse natural product library from African medicinal plants.
AfroDb: a select highly potent and diverse natural product library from African medicinal plants.
复制标题
DOI：
10.1371/journal.pone.0078085
复制
发表时间：
2013
期刊：
影响因子：
3.7
通讯作者：
Efange SM
中科院分区：
文献类型：
--
作者：
Ntie-Kang F;Zofou D;Babiaka SB;Meudom R;Scharfe M;Lifongo LL;Mbah JA;Mbaze LM;Sippl W;Efange SM
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），这些数据集的可用性对于药物发现协议至关重要。我们评估了来自非洲药用植物的相对较小但结构多样的数据集（包含> 1，000种化合物）的生物活性和“药物相似性”，这些数据集已被测试并证明具有广泛的生物活性。根据文献来源的数据和传统治疗师的信息，药用植物收集的地理区域覆盖了整个非洲大陆。对于每种分离的化合物，三维（3D）结构已被用于计算物理化学性质，用于预测口服生物利用度的基础上Lipinski的“五的规则”。与“药物样”、“铅样”和“碎片样”子集以及天然产物词典进行了比较分析。与ChemBridge多样性数据库进行了比较，进行了多样性分析。此外，与吸收、分布、代谢、排泄和毒性（ADMET）相关的描述符已用于预测数据集中化合物的药代动力学特征。我们的研究结果证明，药物发现，从非洲植物群的天然产物开始，可能是非常有前途的。3D结构是可用的，并可能是有用的虚拟筛选和天然产品铅代程序。
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 assess the bioactivity and “drug-likeness” of a relatively small but structurally diverse dataset (containing >1,000 compounds) from African medicinal plants, which have been tested and proven a wide range of biological activities. The geographical regions of collection of the medicinal plants cover the entire continent of Africa, based on data from literature sources and information from traditional healers. For each isolated compound, the three dimensional (3D) structure has been used to calculate physico-chemical properties used in the prediction of oral bioavailability on the basis of Lipinski’s “Rule of Five”. A comparative analysis has been carried out with the “drug-like”, “lead-like”, and “fragment-like” subsets, as well as with the Dictionary of Natural Products. A diversity analysis has been carried out in comparison with the ChemBridge diverse database. Furthermore, descriptors related to absorption, distribution, metabolism, excretion and toxicity (ADMET) have been used to predict the pharmacokinetic profile of the compounds within the dataset. Our results prove that drug discovery, beginning with natural products from the African flora, could be highly promising. The 3D structures are available and could be useful for virtual screening and natural product lead generation programs.
登录
查看更多内容
DOI：
10.1021/ci0200467
发表时间：
2003-01-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Feher, M;Schmidt, JM
通讯作者：
Schmidt, JM
影响因子：
7.9
作者：
Banzouzi, JT;Prado, R;Blache, Y
通讯作者：
Blache, Y
影响因子：
7.3
作者：
Colmenarejo, G;Alvarez-Pedraglio, A;Lavandera, JL
通讯作者：
Lavandera, JL
影响因子：
7.3
作者：
Ajay;Bemis, GW;Murcko, MA
通讯作者：
Murcko, MA
影响因子：
15
作者：
Duffy, EM;Jorgensen, WL
通讯作者：
Jorgensen, WL