Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5-Bromo-indole-3-carboxaldehyde.

Spectroscopic investigations are performed for 5-Bromo-1H-indole-carboxaldehyde by using experimental (FT-IR, FT-Raman) and theoretical (DFT) calculations. Vibrational assignments of the fundamental modes were assigned on the basis of Potential energy distribution (PED) calculations. Electron Localization Function (ELF) and Local Orbital Localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. Frontier molecular orbitals (FMOs) and related molecular properties were computed. The electron-hole distribution of the molecule was also computed using Multiwfn 3.3.9 software to predict the charge transfer within the molecule. The total and partial density of states (TDOS and PDOS) and also the overlap population density of states (OPDOS) spectra were simulated. UV-Vis spectrum of the compound was also recorded. The reactive sites of the compound were studied from the MEP and Fukui function analysis. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. The lung cancer activity of the title compound against p53 tumor suppressor proteins was studied using molecular docking analysis. The in-vitro cytotoxic activity of the molecule against human pulmonary lung cancer cell lines (A549) was determined by MTT assay.

Antimicrobial photodynamic activity of toluidine blue-carbon nanotube conjugate against Pseudomonas aeruginosa and Staphylococcus aureus - Understanding the mechanism of action.

BACKGROUND: The emergence of drug-resistant bacterial strains has raised the need to develop alternative treatment modalities to combat infectious diseases. Antimicrobial photodynamic therapy (aPDT) is an alternative to conventional treatment modalities. aPDT integrates a photosensitizer, which, after exposure to light of an appropriate wavelength, leads to the generation of cytotoxic reactive oxygen species (ROS). METHODS: The aim of the present study was to synthesize a toluidine blue/multiwalled carbon nanotube conjugate (TBCNT) for enhanced photoinactivation of Pseudomonas aeruginosa and Staphylococcus aureus. Synthesized TBCNT conjugate was characterized and its antibacterial and antibiofilm activity was determined. RESULTS: During TBCNT synthesis, dye loading, and entrapment efficiency of the CNT were 12.04 ±â€¯0.55% and 48.99 ±â€¯2.33%, respectively. The photo-destruction of planktonic cells of the test bacteria was performed by exposure to a 125 mW red laser with a wavelength of 670 nm (radiant exposure of 58.49 J/cm2) for 3 min. Photoinactivation using TBCNT resulted in a 4.91- and 5.47-log10 reduction in P. aeruginosa and S. aureus, respectively. The mechanism of this aPDT was studied by measuring intracellular ROS generation, protein leakage, and lipid peroxidation in the test bacteria after light irradiation. The antibiofilm activity of TBCNT after light exposure was 69.94% and 75.54% for P. aeruginosa and S. aureus, respectively. Photoinactivation of test bacteria treated with TBCNT reduced cell viability and exopolysaccharide production. Confocal laser-scanning microscopy revealed a significant biofilm inhibition efficacy of the TBCNT conjugate. CONCLUSION: Therefore, TBCNT conjugates may be used for the eradication of P. aeruginosa and S. aureus biofilms.