The Effect of Electron Donor and Withdrawing Groups Attached to 1,2,3- Selendiazole Based Compounds on Anti-Cancer Properties

Erkan S., Usman Sani U. S.

Journal of Physical Chemistry and Functional Materials, cilt.4, sa.1, ss.17-23, 2021 (Hakemli Dergi)

Özet

The optimized structure of 1,2,3-selendiazole based compounds 9c, 9c-1 and 9c-2 was obtained at the B3LYP/6-31G+(d) level. Quantum parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔE), hardness (η), softness (σ), electronegativity (χ), chemical potential (μ), global molecular electrophilicity index (ω), global molecular nucleophilicity index (ɛ), the electron accepting (ω + ) and electron donating (ω -) powers were compared for investigated molecules. Different from 9c, the effects of ethyl and chloro substituents on 1,2,3-selendiazole were examined. It has been found that ethyl and chlorine substituents change their inhibition activities according to their electron donating properties. Molecular electrostatic potential maps and frontier molecular orbital contour diagrams of the investigated compounds were obtained at the calculation level. Electrophilic and nucleophilic regions were determined for 9c, 9c-1 and 9c-2. The studied compounds were docked against a breast cancer (MCF7) cell line to investigate the antitumor activities. Molecular docking results were found to be higher than 9c-2 against MCF-7 cell line.