The computational analysis on NLO properties and molecular docking studies for some cyclophosphazenes compounds

The hexakis-[30-(10,20,30-thiadiazol-40-yl)phenoxy] (5) and hexakis-[50-oxy-20- methylbenzothiazole] (6) cyclotriphosphazene derivatives were synthesized by Çiftçi et al. in 2017. The structural parameters for the compound (6) and the fluorescence properties for (5) and (6) were obtained experimentally. In this study, we researched to (5) and (6) compounds with computational chemistry method. The two compounds are optimized at B3LYP/6-31G(d,p) level in gas phase. The calculated bond length and bond angles are compared with experimental values. Also, nonlinear optic properties (NLO) are examined by using some quantum chemical parameters. Finally, the investigation for anticancer activity are made in molecular docking program. The binding energy and binding mode examined between the mentioned compounds with target protein. The target protein is determined as E. coli (PDB ID: 3T88).