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

Year 2021, Volume: 4 Issue: 1, 17 - 23, 02.08.2021

Usman Muhammad Sanı , Sultan Erkan

Abstract

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. 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 Quantum parameters such as electrophilicity (ω) index, global molecular nucleophilicity (ɛ) index, the electron accepting (ω+) and electron donating (ω-) powers were compared. 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. Electrophilic and nucleophilic regions were determined. 9c was docked against a breast cancer (MCF7) cell line to investigate the antitumor activities of compounds 9c-1 and 9c-2. Molecular insertion results were found to be higher than 9c-2 versus MCF-7 cell line.

Keywords

1,2,3-selendiazole derivatives, Quantum chemical parameters, Molecular docking

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