DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide

Cocrystals are of immense applications in crystal engineering and pharmaceutical chemistry. Sulfathiazole is found to form cocrystals with theophylline (S1) and sulfanilamide (S2). The experimental and computed values assigned by potential energy distribution. Further natural bond orbital analysis, nonlinear optical properties, frontier molecular orbitals and molecular geometries were also calculated. Frontier orbital energies are used to predict the energy properties and model the possible charge transfer between the cocrystal constituents. The molecular electrostatic potential (MEP) surface reveals the various reactive surfaces in the cocrystal system, which is very important in deciding various biological activities. The ultraviolet-visible (UV-Vis) spectra show the possible electronic transitions of the molecules. Simulated electronic spectra using time dependent density functional theory (TDDFT) method with Coulomb-attenuating method, Becke 3-parameter, Lee-Yang-Parr (CAM-B3LYP) functional was used to investigate the suitability of the cocrystals to be used in dye-sensitized solar cell (DSSC). Moreover docking proves that S1 and S2 cocrystals act as potential inhibitors and paves the way for developing effective drugs.

Automated summary

Cocrystals of sulfathiazole with theophylline and sulfanilamide have been investigated for their potential applications in crystal engineering and pharmaceutical chemistry. Various analyses such as natural bond orbital, nonlinear optical properties, and molecular geometries were conducted to understand the molecular structure and potential charge transfer within the cocrystals. Furthermore, the study also explored the suitability of these cocrystals for use in dye-sensitized solar cells and potential inhibitory effects in drug development through docking studies.