TOXIATY PREDICTION OF NATURAL ANTIOXIDANTS COMPOUNDS AS FOOD ADDITIVE USING IN SILICA} METHOD

• Main Author: Pratiwi, Dina
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/78828
• Institution: Institut Teknologi Bandung

Antioxidants are substances that may protect food from the oxidation process. The use of synthetic antioxidants has been debated due to their negative effects. Natural antioxidant derived from plants could be potential compounds as alternative food additives. However, not many studies on the toxicological effect of natural antioxidants. This research was conducted to obtain predictive toxicity of several natural antioxidant compounds from plants using in-silico methods and their analysis of interaction with receptor by molecular docking method. T.E.S.T., Toxtree, ADb,ffT predictor, and QSAR Toolbox software were used to predict toxicity. Three hundred natural antioxidant compounds have been tested. The result showed that 105 compounds were predicted mutagenic, carcinogenic and toxic to reproductive; 71 compounds were mutagenic and carcinogenic; 27 compounds were carcinogenic and toxic to reproductive; 45 compounds were carcinogenic; 35 compounds were toxic to reproductive; and 17 compounds were non-toxic. The determination of acute toxicity expressed in LD50 values with the lowest value was a-hederin (72.55 mg/kg) and the highest LDso value was ascprbic acid (7306.74 mg/kg). The result of all toxic compounds were docked with receptor using Autodock 4.2.6 showed interaction between toxic compounds with the receptor through the similarity of amino acid residues that is adjacent to the comparator ligand and hydrogen bonding. Interaction of toxic compounds with VEGF-I receptor (31-BIG) on carcinogenicity tests showed that rosmarinic acid and capsaicin had the lowest free binding energy. While on reproductive toxicity tests showed A7-avenasterol and ß-sitosterol had the lowest free binding energy with the androgen receptor (2AM9), estrogen alpha receptor (IA52), and progesterone receptor (IA28).