Nature is the best source of anti-inflammatory drugs: indexing natural products for their anti-inflammatory bioactivity
Nature is the best source of anti-inflammatory drugs: indexing natural products for their anti-inflammatory bioactivity
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DOI：
10.1007/s00011-017-1096-5
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发表时间：
2018-01-01
影响因子：
6.7
通讯作者：
Rayan, Anwar
中科院分区：
文献类型：
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作者：
Aswad, Miran;Rayan, Mahmoud;Rayan, Anwar
为筛选出价格较低的预防性或治疗性抗炎药物，对441种抗炎药物和2892种非活性天然产物进行了生物活性筛选，并建立了预测模型。使用迭代随机消除算法（伊势）构建炎症活性。伊势能够区分活性和非活性抗炎分子。通过将预测模型应用于（活性/非活性）物质的混合组，我们设法在筛选的化学品组的前1%中捕获38%的抗炎药物，产生富集因子38。公开了作为潜在抗炎药物候选物的十种高得分的天然产物。检索PubMed发现，10种分子中只有3种（Moupinamide，Capsaicin和Hypaphorine）被测试并报告为抗炎。其他七种植物化学物质有待评估其抗炎活性在湿实验室。建议的抗炎模型可用于大型化学数据库的虚拟筛选和索引天然产物的潜在抗炎活性。
The aim was to index natural products for less expensive preventive or curative anti-inflammatory therapeutic drugs.A set of 441 anti-inflammatory drugs representing the active domain and 2892 natural products representing the inactive domain was used to construct a predictive model for bioactivity-indexing purposes.The model for indexing the natural products for potential anti-inflammatory activity was constructed using the iterative stochastic elimination algorithm (ISE). ISE is capable of differentiating between active and inactive anti-inflammatory molecules.By applying the prediction model to a mix set of (active/inactive) substances, we managed to capture 38% of the anti-inflammatory drugs in the top 1% of the screened set of chemicals, yielding enrichment factor of 38. Ten natural products that scored highly as potential anti-inflammatory drug candidates are disclosed. Searching the PubMed revealed that only three molecules (Moupinamide, Capsaicin, and Hypaphorine) out of the ten were tested and reported as anti-inflammatory. The other seven phytochemicals await evaluation for their anti-inflammatory activity in wet lab.The proposed anti-inflammatory model can be utilized for the virtual screening of large chemical databases and for indexing natural products for potential anti-inflammatory activity.