Abstract
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.
Highlights
Natural products continue to play a significant role in pharmaceutical industry[1,2,3,4] as new sources of drugs
In addition to the comprehensive list from FRLHT, the AYUSH priority list was compiled from two sources, namely, the list prepared by the National Mission on Medicinal Plants of Ministry of AYUSH, Government of India which is available at http://ayush.gov.in/sites/default/files/IV.pdf, and the list jointly prepared by the National Medicinal Plants Board (NMPB), Directorate of Medicinal and Aromatic Plants Research (DMAPR), Department of Agriculture and Cooperation, and Central Institute of Medicinal and Aromatic Plants (CIMAP), Government of India which is available at http://pib.nic.in/newsite/PrintRelease. aspx?relid = 67277
The chemical similarity filter will list top 10 IMPPAT phytochemicals which are similar to the input query compound based on Tanimoto coefficient (Tc)
Summary
Natural products continue to play a significant role in pharmaceutical industry[1,2,3,4] as new sources of drugs. The nondigital nature of this information limited their effective use towards new drug discovery[5] Digitization of this knowledge into a comprehensive database on Indian medicinal plants, phytochemistry and ethnopharmacology will enable researchers to apply computational approaches towards drug discovery. Availability of a curated database of information on plants, their associated natural products and a repository of their chemical structures, can help in in silico drug discovery In this direction, there has been significant recent progress in the development of databases[9,10,11,12,13,14,15,16,17] on natural products with a focus on phytochemistry of edible and herbaceous plants. Chemical classification Physicochemical properties ADMET properties Druggability properties Cytoscape network visualization of associations Filter phytochemicals based on physicochemical properties Filter phytochemicals based on druggability properties Chemical similarity search within database
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