The Institute of Mathematical Sciences (IMSc), Homi Bhabha National Institute (HBNI), Chennai, 600113, India.
Stella Maris College, Chennai, 600086, India.
Sci Rep. 2018 Mar 12;8(1):4329. doi: 10.1038/s41598-018-22631-z.
Phytochemicals of medicinal plants encompass a diverse chemical space for drug discovery. India is rich with a flora of indigenous medicinal plants that have been used for centuries in traditional Indian medicine to treat human maladies. A comprehensive online database on the phytochemistry of Indian medicinal plants will enable computational approaches towards natural product based drug discovery. In this direction, we present, IMPPAT, a manually curated database of 1742 Indian Medicinal Plants, 9596 Phytochemicals, And 1124 Therapeutic uses spanning 27074 plant-phytochemical associations and 11514 plant-therapeutic associations. Notably, the curation effort led to a non-redundant in silico library of 9596 phytochemicals with standard chemical identifiers and structure information. Using cheminformatic approaches, we have computed the physicochemical, ADMET (absorption, distribution, metabolism, excretion, toxicity) and drug-likeliness properties of the IMPPAT phytochemicals. We show that the stereochemical complexity and shape complexity of IMPPAT phytochemicals differ from libraries of commercial compounds or diversity-oriented synthesis compounds while being similar to other libraries of natural products. Within IMPPAT, we have filtered a subset of 960 potential druggable phytochemicals, of which majority have no significant similarity to existing FDA approved drugs, and thus, rendering them as good candidates for prospective drugs. IMPPAT database is openly accessible at: https://cb.imsc.res.in/imppat .
药用植物中的植物化学物质包含了一个多样化的化学空间，可用于药物发现。印度拥有丰富的本土药用植物资源，这些植物在传统的印度医学中已经使用了几个世纪，用于治疗人类疾病。一个关于印度药用植物植物化学物质的综合在线数据库将使基于天然产物的药物发现能够采用计算方法。在这方面，我们提出了 IMPPAT，这是一个经过人工整理的数据库，包含 1742 种印度药用植物、9596 种植物化学物质和 1124 种治疗用途，涵盖了 27074 种植物-植物化学物质关联和 11514 种植物-治疗用途关联。值得注意的是，整理工作导致了一个非冗余的 9596 种植物化学物质的虚拟库，其中包含标准的化学标识符和结构信息。我们使用化学信息学方法计算了 IMPPAT 植物化学物质的物理化学、ADMET（吸收、分布、代谢、排泄、毒性）和药物相似性特性。我们表明，IMPPAT 植物化学物质的立体化学复杂性和形状复杂性与商业化合物库或多样性导向合成化合物库不同，而与其他天然产物库相似。在 IMPPAT 中，我们筛选了 960 种潜在可成药的植物化学物质的一个子集，其中大多数与现有的 FDA 批准药物没有显著相似性，因此它们是潜在药物的良好候选物。IMPPAT 数据库可在以下网址公开获取：https://cb.imsc.res.in/imppat。
