AMINOGUANIDINIUM HYDROGEN 1,1-CYCLOBUTANE DICARBOXYLATE: SYNTHESIS, STRUCTURAL CHARACTERIZATION AND MOLECULAR DOCKING STUDIES

Abstract

On neutralization of Aminoguanidine bicarbonate (H2Agun) with 1,1 -cyclobutane dicarboxylic acid (H2CBD) resulted aminoguanidinium salt, [(HAgun)+ (HCBD)-]. Using FT-IR, 1H NMR, 13C NMR, and analytical spectroscopy, the compound was identified and characterized. Furthermore, single X-ray diffraction experiment confirms the molecular structure of the salt. The molecular docking approach has been employed to investigate the inhibitory properties of aminoguanidinium hydrogen 1,1-cyclobutane dicarboxylate on three key cancer protein receptors: 3WZE (VEGFR kinase), 5ZMA (crystal structure of an allosteric Eya2 phosphates inhibitor lung cancer protein), and 1JNX (BRCT repeat region from the breast cancer associated protein). Observation of lower binding energy of −4.67 kcal/mol for 3WZE, −4.57 kcal/mol for 5ZMA and 1.7 kcal/mol for 1JNX, respectively, indicating high stability with the protein molecule.