Multi-target based virtual screening of phytochemicals from Heliotropium indicum L. leaves for identification of potential anti-urolithiatic agent

Abstract

Abstract Heliotropium indicum Linn., a plant also known as 'Indian heliotrope,' is found in tropical and temperate regions of the world, and throughout India. This plant exhibits varieties of therapeutic effects like anti-inflammatory, anti-bacterial, anti-fertility, anti-nociceptive, and anti-tumor activities. In addition, the Heliotropium indicum L. plant have been reported to have therapeutic effects in kidney stone or urolithiasis. But it is not reported to date which phytochemicals are responsible for it. The current studies deal with multi-targets-based virtual screening for identification of the phytochemicals found in Heliotropium indicum L. leaves against different targets including antioxidants and anti-urolithiatic proteins. From the molecular docking-based screening, it was found that phytochemicals Pestalamide B, Rapanone, and Supinine possess had excellent binding modes against the targets selected for urolithiasis activities. However, 3`-Acetyl lycopsamine, Trachelanthamine, Lycopsamine, Heliotrine, Rinderine, Echinatine exhibited the binding modes with some anti-urolithiasis targets only along with all the antioxidant targets. Therefore, these phytochemicals from Heliotropium indicum L. leaves were found to have high potential in urolithiasis, but need to be proved experimentally. These phytochemicals are never reported against urolithiasis or kidney stone to date. Therefore, the results of the current studies can be exploited further for designing and discovering new anti-urolithiasis agents for the treatment of kidney stone/urolithiasis.