Research Article
Oluwaseun Suleiman Alakanse, F
Abstract
Breast cancer is the most diagnosed and prevalent cancer in women both in developed and developing countries, this constitutes a threat to the society and world economic stability. In situ carcinoma and invasive carcinoma are the broad rubric of breast cancer. In established breast carcinoma, about 80% depends on the gird of estrogen hormone for growth. Hence, the down-regulation of aromatase activities has been one of the strategies used in the treatment of breast-related carcinomas. This study explores Syzygium aqueum for the best drug-gable compound via computation tools. Seventy-one compounds were obtained from Syzygium aqueum plant which was retrieved from works of literature and were docked into the active site of aromatase p450 for their antagonistic effects. Α-selinene, the lead compound with the binding energy of -8.5 kcal/mol was obtained using PyRx, autodock vina tools used in the molecular docking to obtain the docking scores. To ensure and validate that the right target was used, the FASTA sequence of the crystalline structure of aromatase p450 was blast on the chembl database. Spearman rank correlation coefficient graph was plotted on graphpad prism 6 to obtain a strong correlation (R²) value of 0.77 between the dockings results of the CHEMBL’S compounds and their corresponding experimentally generated IC50 results. These results explain why α-selinene should be considered a potential antagonist of aromatase p450 in postmenopausal women suffering from breast carcinomas.