Highly selective Schiff base functionalized silatrane based receptor as Sn(II) ion chemosensor: Synthesis, photophysical, DFT and docking studies

•Schiff base functionalized silanes and their corresponding silatranes and silocanes have been synthesized and well characterized.•Colorimetric and fluorometric techniques showed selective sensing of probe 3a towards Sn2+ ions over other relevant metal cations.•Spectroscopic and DFT studies verified the binding of Sn2+ ions to probe 3a.•Molecular docking was used to confirm compound 3a's anti-malarial efficacy after it demonstrated outstanding anti-oxidant properties.•The detection of Sn2+ in the water samples unlocked the way for the compound's real-time applications. This article illustrates the successful formation of Schiff base of 3-methyl-2-thiophenecarboxyaldehyde based silanes and their corresponding silatranes and silocanes, which were thoroughly characterized by NMR (1H and 13C) and mass spectrometry. Compound 3a selectively detect Sn(II) metal ion over other relevant metal cations by UV–Visible and fluorometric spectroscopic experiments with low limit of detection (LOD) values of 3.725 × 10−8 M and 4.32 × 10−9 M and binding constant values of 0.479 × 107 M−1 and 1.1802 × 1010 M−1, respectively. Job's plot supports the 1:1 stoichiometric binding of compound 3a to Sn(II) metal ion. Pharmacokinetic properties of the synthesized drugs were also studied using MOLINSPIRATION and ADMET (absorption, distribution, metabolism, excretion, and toxicity) software, and they gave satisfactory results. Good anti-oxidant properties were shown by compound 3a with IC50 value 15 ± 2.07. However, antioxidant therapy has potent benefit in treatment of malaria [1]. As a result, the protein of malaria Plasmodium falciparum was employed in a molecular docking experiment with compound 3a to investigate the compound's potential anti-malarial activity, and it produced extremely good results with a binding energy of -6.43 Kcalmol−1. Furthermore, the compound 3a's recovery of Sn(II) in water samples was tested with a recovery percentage greater than 95 which suggests it can be employed in real time applications. [Display omitted]