A convenient and efficient synthetic protocol for the new selenadiazole. Thiadiazole and diazaphosphole derivatives incorporating a pyridazine moiety originating from 4-(4-aminophenyl)-4-oxobutanoic acid (1) were described. All newly synthesized compounds were evaluated for their antimicrobial activity using the disk diffusion method, and their cytotoxicity was evaluated against brine shrimp lethality bioassay. Using density functional theory (DFT), the frontier molecular orbital (FMO) and molecular electrostatic potential (MEPS) were studied to estimate the chemical reactivity and kinetic stability of each structure. Therefore, global descriptor parameters like electronegativity (χ), chemical hardness (η), and global softness (σ) were calculated. Consequently, the attained results were compared with the experimental data of the biological activity of the studied structures.

CEITEC Brno University of Technology Purkyňova 123 61200 Brno Czech Republic

Chemistry Department Faculty of Science Ain Shams University Cairo 11221 Egypt

Chemistry Department Faculty of Science Fayoum University Fayoum 63514 Egypt

Institute of Macromolecular Chemistry Czech Academy of Sciences Heyrovského nám 2 16206 Prague Czech Republic

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