Exploration of spectroscopic, computational, fluorescence turn-off mechanism, molecular docking and in silico studies of pyridine derivative.
Raveendra MelavankiRaviraj KusanurKalpana SharmaKishor Kumar SadasivuniV V KoppalNinganagouda R PatilPublished in: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology (2023)
The present work reports pyridine-based chalones using spectroscopic techniques to use pyridine derivative analysis. The solvatochromic behavior of 3DPP in non-polar, polar protic and aprotic solvents has been investigated experimentally. The photophysical property of the compound in diverse solvents is attributed to the intra-molecular charge transfer interactions. The dipole moment of 3DPP is estimated theoretically and experimentally using various solvatochromic methods. It is observed that there is a bathochromic shift in the emission spectra of 3DPP, which confirms the π → π* transition. Fluorescence quenching of 3DPP is studied. The type of fluorescence quenching mechanism is found to be collisional quenching. A study of FRET theory on 3DPP was carried out with metal ions. There is a considerable energy transfer between 3DPP and metal ions. NLO behaviors of the compound have been revealed with the help of Kurtz-Perry powder technique. Additionally, the title molecule is docked, carried ADMET studies and drug-like activity using in silico tools. It is probed for antifungal activity through bioinformatics kit which showed potential information.
Keyphrases
- energy transfer
- molecular docking
- ionic liquid
- quantum dots
- molecular dynamics simulations
- single molecule
- sensitive detection
- water soluble
- fluorescent probe
- risk assessment
- aqueous solution
- single cell
- living cells
- case control
- density functional theory
- drug induced
- health information
- mass spectrometry
- atomic force microscopy