Organyltellurium(IV) complexes incorporating Schiff base ligand derived from 2-hydroxy-1-naphthaldehyde: Preparation, spectroscopic investigations, antimicrobial, antioxidant activities, DFT, MESP, NBO, molecular docking and ADMET evaluation.

• Six organyltellurium(IV) complexes were prepared and characterized. • The newly prepared complexes displayed improved antimicrobial and antioxidant activities than the Schiff base. • Molecular docking studies of the compounds were executed to analyze their binding affinity with P. aeruginosa (2UV0). • DFT, MESP and NBO study of the Schiff base and complexes using B3LYP/6-31G* level of theory were executed. • ADMET properties were studied. In this article, the synthesis of 1-(((2-nitrophenyl)imino)methyl)naphthalen-2-ol (H2NA) Schiff base and its organyltellurium(IV) complexes were carried out and investigated via numerous spectral and physical methods like FT-IR, MS, 1HNMR , 13CNMR , UV–Vis, EDX, Powder XRD, TG-DTG and molar conductance measurements. The spectroscopic characterization results elucidate the bidentate nature of the Schiff base and distorted square pyramidal geometry of the complexes. Further, the compounds were theoretically investigated via quantum chemical computations to justify the experimental results. The thermal analysis results indicate the dehydrated nature of the complexes. In vitro biological evaluations (antioxidant and antimicrobial) indicates that the biological efficiency of the Schiff base was enhanced on complex formation. The antioxidant activity revealed the highest scavenging ability of the 3a, 3b and 3d complexes among the synthesized compounds with lowest IC 50 value. While, the antimicrobial examination indicates the more inhibition property of 3c, 3e and 3f complexes against all the tested microbes. The in silico , molecular docking simulation of the compounds on the active site of Pseudomonas aeruginosa (2UV0) indicates promising interactions and advocates the good biological response against 2UV0. The FMO studies also supports the more bioactivity of complexes as compared to Schiff base which carried out on B3LYP/6–31G*. MESP of the compounds displayed their most reactive regions. The hyper-conjugative interactions and stabilization energy of the compounds have been estimated via NBO analysis. The predicted ADMET profiles of the compounds align with Lipinski's and other restrictive rules indicating their potential to act as effective inhibitors. [Display omitted] [ABSTRACT FROM AUTHOR]