Spectroscopic and topological analysis and in vitro antimicrobial activity of phenothiazine

The vibrational spectral analysis of phenothiazine is done by experimental results and theoretical investigation for identifying its pharmaceutical nature. The experimentally observed vibrational wavenumbers are compared with the calculated vibrational frequencies. Natural bond orbital analysis interprets the intramolecular contacts of phenothiazine molecules. Ultraviolet-visible spectra of the phenothiazine have also been recorded and the electronic properties. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule have been calculated by the Gauge Independent Atomic Orbital method and compared with the experimental outcome. The interpreted frontier molecular orbital energies indicated the chemical stability of the molecules. Fukui function and Mulliken analysis on atomic charges of the phenothiazine have been discussed. Docking studies were performed for phenothiazine using the molecular docking software with 3 fungicidal active proteins. The stability of the title compound has been investigated via molecular dynamics simulations. The in-vitro analysis had done with fungal and bacterial pathogens, Aspergillus niger and E.Coli.