DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine

Abstract

Co-crystals are of immense applications in crystal engineering and pharmaceutical chemistry. Co-crystals of octafluoro-1,4-diiodobutane with phenazine (PHEF) and acridine (ACRF) are investigated by DFT and MD simulations. It was characterized using quantum mechanical calculations for geometry and spectroscopic properties. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer between the co-crystal constituents. The frontier molecular orbital analysis indicates chemical reactivity and bioactivity of the co-crystals. The MEP surface reveals the various reactive surfaces in the co-crystal system, which is very important in deciding various biological activities. The UV-Vis spectra show the possible electronic transitions of the molecules. Simulated electronic spectra using the TDDFT method with CAM-B3LYP functional was used to investigate the suitability of the co-crystals to be used in DSSC. Moreover, docking analysis proves that co-crystals can act as potential inhibitors and paves the way for developing effective drugs. Further MD simulations could identify the molecules binding energy and stability.