In silico evaluation of multispecies toxicity of natural compounds

Natural compounds are widely explored in industries, as a lead compound. Evaluating their toxicity is of utmost importance, as they may cause other side effects. The major hassles in evaluating the toxicity of compounds through in vivo and in vitro methods such as time, money, workforce, and use of animal models can be overcome by computational methods. Quantitative structure-activity relationship (QSAR) models predict the toxicity from the structure of a compound. In the present study, the methanolic extracts of three plants, namely, Carissa carandas, Canthium angustifolium, and Epiphyllum oxypetalum, were subjected to Gas Chromatography-Mass Spectrometry (GC-MS), in which 27 different compounds were identified. The compounds were evaluated for their toxicity through QSAR-Toxicity Estimation Software Tool (TEST) against multispecies - Daphnia magna, Pimephales promelas, Tetrahymena pyriformis, and rat (Oral). The study revealed that the order of toxicity of the natural compounds was D. magna > T. pyriformis > P. promelas > Rat (Oral). All the compounds were non-bioaccummulative, while most of them were developmental toxicants. Only one compound (Dasycarpidan-1-methanol, acetate (ester)) was a mutagen. Further studies of the compounds on in vivo models are recommended after in silico analysis, for exploration in different industries.