Pharmacokinetics, Molecular Modeling and <i>In vitro</i> Investigation of 4-(2-Amino-2-Carboxyethyl) Imidazole against Esophagogastric Junction Adenocarcinoma

Esophagogastric junction carcinoma is a prominent cause of cancer fatalities and is lethal for patients with metastases and a future occurrence. About 10–20% of gastric and esophagogastric junction cancers overexpress HER-2. For individuals who might benefit from targeted therapy with anti-HER-2 medications, HER-2 targeting is essential in various cancer types. The main objective of this work is to assess the anti-cancer potential of 4-(2-amino-2-carboxyethyl) imidazole (4-2A2CI) by using density functional theory and molecular docking modeling to ascertain its structural stability and biological activity against proteins linked to esophagogastric cancer. The molecular arrangement was examined and structural optimization was carried out using the basis set CC-pVDZ. The reactive surface of 4-2A2CI was further examined using a computed molecular electrostatic potential field and the UV–Visible spectroscopy investigation was theoretically accomplished. The HOMO-LUMO energies and the predicted energy gap of 5.36 eV were used to assess the molecule structural stability and bioreactivity of 4-2A2CI. The binding ability was determined to be −6.7 kcal/mol after the docking study was conducted against the protein HER-2 implicated in esophagogastric cancer. Using in vitro methods, the cell viability, morphological examination and apoptosis of AGS cells treated with 4-2A2CI were investigated. 4-2A2CI showed an IC[Formula: see text] dosage of 60.9 [Formula: see text]M in AGS cells following the 24-hour treatment. Further, expression level of HER-2 in AGS after treatment was validated and showed reduced HER-2 expression levels. Overall outcomes showed 4-2A2CI reduced HER-2 expression and led to apoptosis-related cell death in AGS cells for treatment of esophagogastric junction cancer.