Synthesis of Schiff base functionalized organosilatranes for the detection of Zirconium (IV) ion: Their cytotoxicity evaluation and anti-inflammatory activity against cyclooxygenase-2 via computational approach

Zirconium, a transition metal with medical importance, is widely used and has a generally safe profile. However, prolonged and continuous exposure can lead to detrimental consequences; this necessitates the development of quick and efficient sensors for the detection of Zr(IV) ion. The current investigation focuses on the synthesis and characterization of 4-(methylthio)benzaldehyde derived Schiff base functionalized organosilatranes (2a-2b). The probe 2a has been utilized as a UV-visible absorption based, highly selective and sensitive sensor for the detection of Zr(IV) ion with a limit of detection and association constant values of 10.89 x 10-7 M and 3.1 x 104 M-1, respectively. The practical applicability of the synthesized sensor has been determined in water samples, yielding good percentage recovery rates. The cytotoxicity assay has been performed using SAF-1 cell line, rendering the synthesized compounds non-toxic. Furthermore, molecular docking has been performed against cyclooxygenase-2 in order to determine anti-inflammatory activity of synthesized ligand with a binding energy score of -7.51 kcal mol-1. The current work has incorporated the synthesis and characterization of 4-(methylthio)benzaldehyde derived Schiff base functionalized organosilatranes (2a-2b). The UV-visible absorption studies of probe 2a have been performed, resulting in good sensitivity and selectivity towards Zr(IV) ion. The binding of Zr(IV) to 2a has been supported using density functional theory (DFT) calculations. The cytotoxicity assay has been performed for 2a-2b, and molecular docking has been carried out with 2a against cyclooxygenase-2.image