A systemic investigation of the phytochemical space in polyherbal formulations of India: A curated database.

Medicinal plants have been the baseline of traditional medical practices across the globe. The traditional remedies practiced in India have been documented in ancient books from 5000 years BC. This study presents a systematic investigation of the phytochemical landscape of Indian polyherbal formulations curated from scientific literature. A total of 522 polyherbal formulations comprising 361 medicinal plants as ingredients and 5666 associated phytochemicals were explored. These phytochemicals were analyzed for their physicochemical properties, drug-likeness, pharmacokinetic and pharmacodynamic profiles, structural classification, and other relevant scientific parameters. Besides, for preserving correctness of contents for each formulation, their ingredients, ailments, and methods have been documented both in English and Sanskrit. Additionally, a network pharmacology-based analysis was conducted to explore disease mechanisms and interactions between formulations and medicinal plants, providing deeper insights into their therapeutic potential. The findings of this study have been digitally documented into a user-friendly database, allowing users to explore formulation names, ethnopharmacology features, medicinal plants, and the phytochemical space. We believe this repository will be a valuable resource to the scientific communities and researchers working on drug discovery and design using traditional knowledge.