Exploration of spectroscopic, computational, fluorescence turn-off mechanism, molecular docking and in silico studies of pyridine derivative

Abstract

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. Graphical abstract: [Figure not available: see fulltext.]