IMPDB: Indian Medicinal Phytochemical Database Curated for Drug Designing

Abstract

Background: A paradigm shift towards a multifaceted natural product drug discovery approach has been observed globally. Today, many modern drugs have originated from ethnopharmacology and traditional medicine. The traditionally used medicinal plants are a rich source of biologically active phytochemicals. A paradigm shift has been observed in pharmaceutical industries towards the use of those phytochemicals for the development of drugs over synthetic compounds for minimization of side effects. Methodology: The data have been generated from the printed “Database on Medicinal Plants Used in Ayurveda” published by the Central Council for Research in Ayurvedic Sciences, Government of India. The curation of the phytochemicals and calculation of their physicochemical and drug-like properties has been done using Discovery Studio v 4.5, and the database IMPDB is designed by adhering to the principles of database design and developed using PHP as front-end and MySQL as back-end. The data in IMPDB were analyzed further and comparative analysis of physicochemical properties of IMPDB phytochemicals with other small molecule databases, followed by druggability and novelty analysis of phytochemicals of the database were conducted with wQED score and molecular fingerprinting methods. In addition to that, ADMET properties of IMPDB phytochemical were compared with FDA-approved drugs. Results: Druggability analysis of IMPDB phytochemical shows a substantial number of them are druggable. An extensive review of the existing database was conducted and the quality of data of existing databases was matched with IMPDB data, and IMPDB data was found at par with the standard databases in the same domain, in certain parameters the quality of data of IMPDB was found better. In addition to that, novelty analysis of IMPDB data in comparison to 2068 FDA-approved drugs reveals that 99.96–99.99% of the phytochemical of IMPDB is novel and to some extent better in terms of ADMET properties. The database is available from https://impdb.org.in/ . Conclusion: IMPDB can be a useful database for the drug development industry and a need for the future pharmaceutical industry.