4‑comparison of the activity of hydroxylamoxifen analogues against gastric cancer proteins with theoretical calculations

In this study, the activities of 4-hydroxide amoxicillin derivative 120 analogs against gastric cancer proteins were investigated. In this study, firstly, calculations of 4-hydroxide amoxicillin derivative 120 analogs were performed in HF/6-31++g** basis set for Gaussian calculations. From the calculations, many quantum chemical parameters of the molecules were calculated, and the activities of the molecules were compared. In these quantum chemical calculations, important parameters such as HOMO, LUMO, ∆E energy gap, and electronegativity of the molecules were calculated. Then, the activities of the molecules against gastric cancer proteins 3MAX and 4BKX proteins were compared. The activities of 4-hydroxide amoxicillin derivative 120 analogs against these proteins were investigated. The interactions that occur between molecules and proteins were investigated.