Multi-target-based screening of phytochemicals found in aerial parts of Heliotropium indicum L. for identification of potential anti-urolithiatic agents using simulation methods

Abstract

BackGround: 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 this activity. The current studies deal with multi-targets-based virtual screening for identification of the phytochemicals found in Heliotropium indicumL. aerial parts against different targets and understanding their binding potential and pharmacokinetic profiles. The multitarget based virtual screening of phytochemical found in aerial part of Heliotropium indicum L. was performed against different anti-urolithiatic targets using molecular docking and molecular dynamic simulations. Results From the molecular docking-based screening, it was found that phytochemicals Pestalamide B, Rapanone, and Supinine possess had excellent binding modes against almost all the different targets selected for urolithiasis activities. Further validation in molecular dynamic simulations studies, these phytochemicals (Pestalamide B, Rapanone, Supinine) were supported docking results in term of stability and binding properties. Conclusion: Therefore, these phytochemicals (Pestalamide B, Rapanone, Supinine) from Heliotropium indicum L. aerial parts were found to have high potential most of the anti-urolithiatic targets as compared to other phytochemicals. However, these need to be proved experimentally. 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.