Synthesis, structural investigation of Schiff base endowed organyltellurium(IV) complexes: biological activities, molecular docking, quantum chemical computations and ADMET prediction

This article describes the synthesis of 1-(((4-nitrophenyl)imino)methyl)naphthalen-2-ol Schiff base (H4NA) and its organyltellurium(IV) complexes and characterization via numerous physical and spectral techniques like MS, FT-IR, UV–Vis, 1H-NMR, 13C-NMR, EDX, Powder XRD, TG-DTG and molar conductance measurements. The characterization results indicate that the Schiff base is bidentate in nature and the complexes adopt distorted square pyramidal geometry. In vitro antioxidant and antimicrobial evaluations indicate that the biological efficacy of the Schiff base was enhanced on chelation. Complexes 4b, 4d and 4f exhibited the highest scavenging efficacy with the lowest IC50 value. While, the antimicrobial examination indicated the more inhibitory property of 4b, 4c and 4e complexes against all the screened microbial organisms. The molecular docking analysis of compounds on the catalytic site of Pseudomonas aeruginosa (2UV0) reveals favorable interactions and supports the good biological response against 2UV0. Further, to support the experimental findings, the molecules were theoretically examined using quantum chemical calculations. The FMO studies was performed on B3LYP/6-31G*, to validate the increased bioactivity of the complexes as compared to the Schiff base. MESP of the compounds identified their highly reactive regions. The hyper-conjugative interactions and second-order perturbation interaction energy of the compounds have been calculated with the help of NBO analysis. The anticipated ADMET characteristics of the compounds were consistent with Lipinski’s and other restrictive rules indicating that they can function as effective inhibitors.