Abstract
Theoretical calculations were done using density functional theory in order to determine vibrational frequencies, infrared and Raman intensities, MEP, NLO and NBO properties of the Hydrochlorothiazide-isoniazid (HCTA-IN) and Hydrochlorothiazide-malonamide (HCTA-MA) cocrystals. Electron donor-acceptor due to charge transfer mechanism has been scrutinized by the NBO investigation. First order hyperpolarizability of HCTA-IN and HCTA-MA are 19.86 and 7.80 times that of urea. The downshift of NH2, NH and CO modes are due to strong hyper conjugative interactions are indicated in NBO analysis. TD-DFT analysis was used to generate the theoretical electronic spectra, which shows a charge transfer process between the thiazide and isoniazid in HCTA-IN complex. Light harvesting efficiency studies reveal efficient photosensitization potential and photochemical modeling proves the efficiency of the cocrystal to be used in dye sensitized solar cells. Title compounds are docked with glucocorticoid receptor (1NHZ) and peroxidase manganese-dependent I (1YYD).
Electrophilic regions are mainly presented around the oxygen atoms and the nucleophilic potentials are around the NH groups for both the molecules. From atomic contact energy and global energy values glucocorticoid receptor with the title compounds form more stable complex than the other target peroxidase manganese-dependent I and shows inhibitory activity against these receptors. [Display omitted]
•Spectral analysis of hydrochlorothiazide cocrystals were investigated.•Most reactive sites are identified.•Studied NLO properties, DSSC, MEP and NBO.•Molecular docking studies have been discussed.