Identification of Chemical Compounds to Predict In Silico Toxicity using Syzygium polyanthum Ethanol Extract

Some natural ingredients have been widely used as traditional medicines for generations for various diseases in Indonesia. One of the most widely used plants is Syzygium polyanthum (Wight) Walp. In this study, an in silico toxicity prediction method in the form of a computational approach is used to analyze, simulate, visualize, or predict chemical toxicity. It also includes all methodologies used to analyze biochemical properties based on their chemical structure. Identification of compounds using LC-MS/MS and prediction of toxicity in silico were carried out through pkCSM. The results showed that the Syzygium polyanthum contained qoniferin, juncusol, retusine, and quercetin. Furthermore, the toxicity prediction results showed that coniferin has a high oral dose toxicity value. These results prove that coniferin is safer to use because it is unable to inhibit CYP1A2, CYP2C9, CYP2D6, and CYP3A4, and has a hepatotoxic effect but is not AMES toxic.