In Silico Study on the Effect of Heliannuol A, B, C, D, E Compounds of Sunflower (Helianthus annuus L.) on Dual PI3K/mTOR (5OQ4) Enzyme

Heliannuol is a sesquiterpene that has a benzoxepine ring, oxepin. Many derivatives of benzoxepine compounds show anticancer activity by inhibiting the phosphoinositide 3-kinase (PI3K) enzyme. These enzymes play a role in cell proliferation and growth. The study aims to predict the physicochemical properties using Lipinski’s Rule of Five parameters on phosphoinositide 3- kinase ( PI3K/Mtor ; PDB 5OQ4) enzyme and the toxicity of Heliannuol A, B, C, D, E compounds. The process uses the pkCSM online tool .  The validation of receptor 5OQ4 is done using the value parameter RMSD < 2 ( A ). Protox online tool dan pkCSM online tool is employed to predict the toxicity using parameter LD 50 , skin sensitization, Ames toxicity, hepatotoxicity, and toxicity class. The interaction of ligan and enzyme is tested using Molegro Virtual Docker 6.0. Heliannoul A, B, C, D, E compounds fulfill Lipinski’s Rule of Five. The receptor 5OQ4 is known valid using the value of RMSD 0,923 ( A ). Heliannuol A, B, C, D, E compounds inhibit Dual PI3K / mTOR enzyme less than Bimiralisib. As a result of the toxicity test of compounds Helliannouls A, B, C, E, and Bimiralisib compounds are included in class 4, while Helliannouls D compounds are included in class 5.