ANTIMALARIA EFFECTS OF ARTEMESIA SPICE USED IN ANIMAL PRODUCTS FOR THE DEVELOPMENT OF FUNCTIONAL FOODS

Abstract

The study evaluated the docking scores, LD50 values, toxicity classes, amino acid affinities, bonds, and charges of artemesia compounds with crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase (7KZ4). An in-silico approach was employed to assess the interactions between compounds present in artemesia and molecular targets implicated which was sourced from ethnobotanical databases, were prepared using the Ligprep module for molecular docking. Among the fifteen compounds analyzed, Isovitexin demonstrated the highest binding affinity with a docking score of -9.539, followed by Trolox (-8.501) and Casticin (-8.22). The toxicity analysis revealed that most compounds fell into toxicity classes 4 and 5, indicating low to very low toxicity. Isovitexin, despite its superior binding affinity, showed moderate toxicity (class 3, LD50 159 mg/kg). Notable compounds with favorable safety profiles included Casticin and Crisiliniol, both exhibiting LD50 values of 5000 mg/kg (class 5), while maintaining good binding scores of -8.22 and -7.472, respectively. Reference compounds such as Chloroquine and Artemisinin showed moderate binding affinities (-4.474 and -6.353, respectively) with varying toxicity profiles. These findings reveal that compounds like Casticin and Trolox may offer promising leads for further development, given their combination of strong binding affinities and favorable toxicity profiles.