Synthesis, Characterization, Cyclic Voltammetry (CV), Theoretical Molecular Docking against Breast Cancer and Computational Study to Determine the Energy Gap of a Newly Series of Organotillium Compounds Based on N-(4-Benzoylphenyl)–2–Tellerocyanatoacetamide
DOI:
https://doi.org/10.48048/tis.2025.10416Keywords:
Organotllurium, Cyclic voltammetry cyclic voltammetry, Molecular docking, Burst cancer, DFT, HOMO, LUMOAbstract
The purposes of the present study, scale up a new series of tellurium compounds based on N-(4-benzoylphenyl)-2-chloroacetamide (4-CAP), Tellurium metal (Te), potassium cyanide (KCN) & dimethyl sulfoxide (DMSO) as a solvent. This reaction is carried out in an inert atmosphere in the argon gas (Ar) is needed to get N-(4-benzoylphenyl)-2-Tellerocyanatoacetamide; beyond this, derivatives are synthesized, and organyl tellurium trihaleds. All synthesized compounds were characterized by (FT-IR), (1H-NMR) & mass spectroscopies. The spectroscopic data were in good agreement with the proposed chemical structures of the synthesized compounds. The cyclic voltammetry of all synthesized and characterized compounds was scanned at 0.1 and 0.3 v/s. To track the number of redox states in each compound, determine the required potential for each reaction, find the potential difference and get the anodic/cathodic current ratio. To generate 3D structures of the newly compounds for molecular docking, Chemdraw software files were converted and used after energy minimization. The files were preoptimized with semiempirical AM1 method using Hyperchem 8.08 software files. The files were optimized using density functional theory (DFT) method with the B3LYP/6-31G basis set which is well proven for describing the most stable conformation and used to calculate global reactivity descriptors through Gaussian 09 also. All of these have some default values before achieving “YES”. Density functional theory (DFT) calculations were used to study the molecular structures of the synthesized organotellurium compounds. The geometry, HOMO, LUMO, and energy gap were generated from calculations of optimized structures. Comparing the HOMO energies, it was possible to study the donor and acceptor properties of the prepared organotillurium compounds. Finally, several important chemical properties such as electronegativity, electrophilicity, ionization potential, and electron affinity were calculated and discussed.
HIGHLIGHTS
- Synthesis of a new series of organotillium compounds R-Te-CN, R-Te-X3 (X=Cl, Br, I).
- Characterization of the prepared compounds using FT-IR, 1H NMR, 13C NMR and mass spectrometry.
- cyclic voltammetry (CV) study.
- Theoretical study of molecular docking against breast cancer cells.
- Theoretical study of the determination of HOMO, LUMO, and energy gap using Gaussian.
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