In Silico Toxicity Prediction of Bioactive Compounds of Dioscorea alata L. http://www.doi.org/10.26538/tjnpr/v6i10.5

Abstract

Yam (Dioscorea alata L.) contains various compounds that are widely known to have various health benefits. This study aims to analyze the toxicity of the active compounds in D. alata L. in silico. This involves the screening of the bioactive compounds, drug-likeness screening based on the Lipinski rule of five, and toxicity prediction using ADMETSAR (ADMET) and Protox II (hepatotoxicity, immunotoxicity, mutagenicity, and cytotoxicity). The bioactive compounds in alata L were 64 obtained from the Kanava Knapsack and the USDA database. 23 of these compounds with potential as drugs include 6 flavonoids compounds (26.09%), 5 stilbenoid compounds (21.74%), 4 glycosides compounds (17.39%), 3 carboxylic acid compounds (13.04%), vitamins (8.69%), phenol, propiophenone and steroid (4.35%). Based on the results of LD-50, there were 2 non-toxic compounds: diosgenin and catechin. While other compounds were classified as having a low toxicity. There are 2 compounds predicted to have Human Hepatotoxicity activity, 14 compounds that have drug-induced liver injury activity, 2 hepatotoxicity compounds, 5 carcinogenicity compounds, 6 immunotoxicity compounds, 2 mutagenicity compounds, and 1 cytotoxicity compound. The toxicity is predicted to appear if used as a single compound. This study proved that most of the active compounds in D. alata L. possess very low toxicity with only 2 non-toxic compounds (catechin and diosgenin). However, the use of the compounds as a single compound is predicted to have some toxic activities. It is important to carry out further research to validate the toxicity of the active compounds D. alata L.in vivo.