Synthesis of the Novel Xanthene Based Analogues: their Optical Properties, Jack Bean Urease Inhibition and Molecular Modelling Studies

Abstract In this work, a series of the rhodamine 6G based derivatives 5a-5g, were synthesized. The structural framework of the synthesized compounds was established by using 1H NMR, 13C NMR, FT-IR, and LC-MS analytical methods. The spectroscopic properties of the target compounds were determined by using absorption and fluorescence study in four different solvents. Furthermore, the synthesized derivatives were assessed for in-vitro screening against jack bean urease inhibition and in-silico molecular docking study. The result reveals that all the compounds exhibit good urease inhibitory activity against this enzyme but among the series, the compound 5a & 5c with an IC50 values of 0.1108±0.0038 μM and 0.1136±0.0295 μM shows to be most auspicious inhibitory activity compared to a standard drug (Thiourea) having IC50 value 4.7201±0.0546 μM. Subsequently, the molecular docking experiment was analysed to distinguish the enzyme-inhibitor binding interaction.