QSAR Modelling for Analysis of Different Medicinaland Toxicological Properties of Different Phytochemicals Extracted from Rare and Endangered Plants in India

Abstract

India, recognized as a megadiverse country, harbors a vast array of endemic and rare plant species with significant ethnopharmacological potential. This study investigates the medicinal and toxicological properties of phytochemicals derived from four endangered plant species—Polygala irregularis, Psilotum nudum, Acacia planifrons, and Pterospermum reticulatum—native to distinct Indian states. About 18 bioactive compounds, previously characterized using NMR spectroscopy, were subjected to in silico toxicological profiling via QSAR-based Toxicity Estimation Software Tool (T.E.S.T.), recommended by the U.S. EPA. Toxicity parameters including LC₅₀ (Daphnia magna), LD₅₀ (oral, rat), IGC₅₀ (Tetrahymena pyriformis), and mutagenicity (Salmonella typhimurium) were predicted. Fatty acids such as palmitic and linoleic acid, along with apigenin, demonstrated higher toxicity in aquatic assays (low LC₅₀ values), whereas anthraquinone showed potential mutagenicity (score: 0.74). Most other compounds exhibited low toxicity, indicating pharmacological safety. Additionally, molecular docking via PyRx revealed the strong inhibitory potential of amentoflavone against Cathepsin B (binding affinity up to -8.4 kcal/mol). These findings highlight the dual therapeutic and ecotoxicological roles of phytocompounds from endangered Indian flora, emphasizing the importance of conservation and responsible pharmacological exploration.