Synthesis of two new Sn (IV) carboxylate complexes: Crystal structures, density functional theory and Hirshfeld surface analysis computation, antibacterial, antifungal, and bioinformatics potential determination

Abstract

The current study presents two novel organotin (IV) carboxylate complexes, namely C1 [NNNH-SnPh₃]) and C2 ([SCCO-SnBu₂]₄). C1 and C2 have been produced utilizing L1 [4-(((3,5-dimethyl-1H-pyrazol-1-yl) methyl) amino) benzoic acid] and L2 [(E)-3-(thiophen-2-yl) acrylic acid] as pro-ligands with carboxylic acid functionalities. The desired complexes were characterized via NMR and FT-IR spectroscopy and single crystal X-ray diffraction for the 3D structure. The ligands and their complexes were analyzed for their structural properties using HF, B3LYP and M062X/6-31 + G(d,p) computational methods. Moreover, to support the crystallographic results, complex C1 was subjected to Hirshfeld surface analysis. Furthermore, the antibacterial and antifungal properties of both C1 and C2, as well as free L1 and L2, were examined. We have examined and enhanced several characteristics, such as physicochemical qualities, toxicity hazards, and optimal structures, using bioinformatics calculations. Subsequently, the molecular interactions with target proteins, specifically the structure of Pseudomonas aeruginosa (PDB ID: 2UV0) and the structure of Escherichia coli (PDB ID: 4PRV), were analyzed to explain their experimental activities.