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

Authors : Usman MUHAMMAD SANI, Sultan ERKAN

Pages : 17-23

View : 16 | Download : 15

Publication Date : 2021-08-02

Article Type : Research Paper

Abstract :The optimized structure of 1,2,3-selendiazole based compounds 9c, 9c-1 and 9c-2 was obtained at the B3LYP/6-31G+insert ignore into journalissuearticles values(d); level. The highest occupied molecular orbital energy insert ignore into journalissuearticles values(EHOMO);, the lowest unoccupied molecular orbital energy insert ignore into journalissuearticles values(ELUMO);, the energy gap insert ignore into journalissuearticles values(ΔE);, hardness insert ignore into journalissuearticles values(η);, softness insert ignore into journalissuearticles values(σ);, electronegativity insert ignore into journalissuearticles values(χ);, chemical potential insert ignore into journalissuearticles values(μ);, global molecular Quantum parameters such as electrophilicity insert ignore into journalissuearticles values(ω); index, global molecular nucleophilicity insert ignore into journalissuearticles values(ɛ); index, the electron accepting insert ignore into journalissuearticles values(ω+); and electron donating insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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