Oral anticancer promising of hexadecanoic acid through melecular interaction to nuclear factor-kappa-B p65/RELA and tumor suppressor-p53

Ambonese banana stem extract (Musa paradisiaca var. sapientum (L.) Kuntze) has been proven to contain the active compound Hexadecanoic acid (Hexa) which can suppress the growth of cancer cells through the apoptosis process. The aims to determine HA interaction to nuclear factor-kappa-B p65/RELA and tumor suppressor-p53 for the development of oral anticancer drugs through molecular docking. In silico molecular docking study carried out include prediction of activity spectra of substances (PASS), drug-likeness analysis based on the lipinski rule of five principles, absorption, distribution, metabolism, excretion, and toxicity (ADMET) study, molecular docking and Hexa bond visualization (CID: 985), along with the positive control comparison 5-fluorouracil (Fluo) (CID: 3385) and the derivative compound 9-octadecenoic acid (Octa) (CID: 445639) which bind to the proteins target RELA (PDB ID: 6NV2) and p53 (PDB ID: 2OCJ). The Hexa, Fluo and Octa compounds’ tests were negative for AMES toxicity, indicating that these compounds do not cause genetic mutations. The acute oral toxicity tests yielded values of 1.44 mol/kg for Hexa, 1.939 mol/kg for Fluo and 1.417 mol/kg for Octa. Molecular docking results and bond visualization indicate that the affinity of 9-octadecenoic acid interacts better with RELA and p53 compared to the positive control, i.e. 5-fluorouracil. Hexa compound exhibits a superior binding pocket compared to Fluo and Octa, particularly against the p53 target protein. Hexadecanoic acid compound in Musa paradisiaca var. sapientum (L.) Kuntze represents a breakthrough in developing a new anticancer potential and effectiveness against RELA and p53.