TOXICOLOGY STUDY OF TURMERIC SPICES USED IN ANIMAL PRODUCTS USING MOLECULAR DOCKING TECHNIQUES

Abstract

This study was aimed to evaluate the toxicological properties of turmeric spices used in animal products through molecular docking techniques. Fifteen phytocompounds of turmeric, sourced from ethnobotanical databases, were prepared using the Ligprep module for molecular docking. The crystal structure of high blood pressure human adenosine A2A receptor complexed with a G proteinmimetic nanobody (6OS2) was employed molecular docking using the Glide ligand docking in Schrödinger Suite 2023. Toxicity assessments were conducted using the Protox-II web servers. Fifteen
compounds extracted from the turmeric plant were compared with standard drug (Puerarin) for regulating high blood pressure. Among these, only nine compounds exhibited docking scores superior to the standard drug. The co-crystalized drug Puerarin bound to specific amino acid residues, namely VAL141, ILE 210, ILE124, LEU 217, TYR 127, CYS121, VAL 62, and PHE 66 through hydrophobic interactions, ARG 140 and ARG 139 through positive charge bonds and ASP 125 through negative charge interactions. Additionally, THR213, SER214, SER 136, and THR 148 were involved in polar interactions while those of turmeric phytocompounds are bound to ASP 125, THR 148, VAL 144, LUE 128, ILE 124, CYS 121 and PHE 66 through hydrophobic interactions. The toxicity classes of various compounds ranged from 4 to 5 with LD50 of 832, 2250, 1000, 2480, 2980, 2300 and 1330 respectively, for Puerarin, 4-Hydroxybenzaldehyde, Vanillin, Eucalyptol, Caffeic Acid, (E)-3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione, (5S,6S,9R)-9-hydroxy-9-methyl-3- propan-2-ylidene-6-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one. In conclusion, the identified phytocompounds including 4-hydroxybenzaldehyde, Vanillin, Eucalyptol, Caffeic Acid, (E)-3-hydroxy1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione,(5S,6S,9R)-9-hydroxy-9 methyl-3-propan-2-ylidene-6- prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one exhibited higher docking scores suggesting potential for hypertensive prophylaxis.