Synthesis, Spectroscopic, Biological Activity, Molecular Docking and Density Functional Theoretical Investigations of Novel Tellurium(IV) Schiff Base Complexes

Abstract

Aryltellurium(IV) complexes (3a-3f) of type RTeCl 3 .NMeIAP and R 2 TeCl 2 .NMeIAP (R belongs to 4-Hydroxyphenyl, 4-Methoxyphenyl and 3-Methy-4-hydroxyphenyl) have been synthesized from 3-((2-Hydroxyphenyl)imino)-1-methylindolin-2-one Schiff base ligand (NMeIAP or HL), prepared by the condensation of N-methylisatin and o-aminophenol in 1 : 1 molar ratio. The synthesized Schiff base and its aryltellurium(IV) complexes were characterized by molar conductance, FT-IR, elemental analyses, SEM analyses, powder X-ray diffraction, 1 H NMR, 13 C NMR, UV-Vis, mass spectrometry, DFT studies and thermogravimetric (TG) analysis. The stoichiometry of the compounds and the percentages of the different elements present in all compounds were confirmed by the elemental analysis. The Schiff base ligand behaved as a monobasic tridentate ONO chelating agent. The molecular structures of the ligand (NMeIAP) and its complexes were optimized theoretically and their electronic properties such as HOMO and LUMO energies were determined by def2-SVP calculations. Molecular docking studies was used to determine probable and effective binding modes between ligand and different active sites of the receptors. X-ray diffraction revealed the crystalline nature of the Schiff base whereas the complexes are semi crystalline in nature. NMeIAP and aryltellurium(IV) complexes were tested against bacteria: B. cereus and X. campestris. Antifungal activity was determined against C. albicans, F. oxysporum and S. sclerotium.

Unveiling the biomedical potential of thiophene‐derived Schiff base complexes: A comprehensive study of synthesis, spectral characterization, antimicrobial efficacy, antioxidant activity, and computational insights

“…The IR spectra of the tellurium (IV) complexes reveal unique bands in the range of 288–295 cm −1 and 508–522 cm −1 , designated to ν (Te–S) and ν (Te–N) vibrations, respectively 78 . Furthermore, a band near 849 cm −1 can be attributed to υ (C–S) vibrations, 79 and this band undergoes a decrease in intensity in the organotellurium (IV) complexes due to the active involvement of the sulfur atom in bonding with the metal ions.…”

“…The IR spectra of the tellurium (IV) complexes reveal unique bands in the range of 288-295 cm À1 and 508-522 cm À1 , designated to ν (Te-S) and ν (Te-N) vibrations, respectively. 78 Furthermore, a band near 849 cm À1 can be attributed to υ (C-S) vibrations, 79 and this band undergoes a decrease in intensity in the organotellurium (IV) complexes due to the active involvement of the sulfur atom in bonding with the metal ions. These comprehensive IR spectral analyses provide essential insights into the complexation process, offering a detailed understanding of the roles of various functional groups and their interactions within the synthesized compounds.…”

Theoretical and Experimental In‐vitro Studies of Novel Thiophene Based Organotellurium(IV) Complexes

“…The protein structures used as target were developed through removing co‐factors, H 2 O molecules, ions and adding hydrogen atoms [51] . Binding energy value and RMSD values were evaluated for Schiff base and its complexes after the completion of docking, and maximum negative docking score were picked out and investigated with regards to P. aeruginosa (2UVO) , S. aureus (4DXD) , C. albicans (5FSA) inhibitor compounds [52] . Hex 8.0 software and discovery studio visualizer was employed to determine the presence of interactions among docked molecules.…”

Novel Schiff Base Derived from Amino Pyrene: Synthesis, Characterization, Crystal Structure Determination, and Anticancer Applications of the Ligand and Its Metal Complexes

“…Schiff bases, which are known for their coordination ability, hold significant importance as ligands in inorganic chemistry [2]. These compounds are synthesized through condensation reactions between amines and aldehydes or ketones under specific conditions.…”