Computational Structure Characterization of 1,2,3-Selendiazole Isomers, Investigation of Some Molecular Properties and Biological Activities

Four different selendiazole compounds were handled by computational chemistry methods. Compounds 1,2,3-selendiazole, 1,2,5-selendiazole, 1,2,4-selendiazole and 1,3,4-selendiazole optimized at the B3LYP/6-31G(d) level. Structural parameters examined. In structural determination, IR NMR techniques, which are spectroscopic methods, applied. Quantum chemical giving global properties such as highest occupied molecular orbital (HOMO) energy, lowest unoccupied (LUMO) hardness (η), softness (σ), potential (µ), electronegativity (χ), electrophilicity index (ω), nucleophilicity (ε), electron accepting power (ω+), donating (ω-) polarizability investigated for biological activities of selendiazoles. Local electrophilic nucleophilic regions determined using Fukui functionals. Docking studies studied selendiazoles performed with proteins representing cervical cancer cell line MCF-7 breast line.