Data ArticleDFT analysis on spectral and NLO properties of (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one; a d-π-A chalcone derivative and its docking studies as a potent hepatoprotective agent

Add time:08/31/2019    Source:sciencedirect.com

The optimization and spectral (IR, 1H and 13C NMR) analysis of the synthesized chalcone derivative (2E)-3-[4-(dimethylamino) phenyl]-1-(naphthalen-2-yl) prop-2-en-1-one was carried out using DFT B3LYP/6-311G (d,p) method and compared with experimental results. The GIAO method was used to calculate 1H and 13C chemical shift. The βtot value was calculated by CAM-B3LYP method. Experimental SHG efficiency of DANP was analysed. TD-DFT method was used for absorption spectral analysis and compared with experimental result. The experimental and theoretical band gap was analysed. NBO analysis explains the molecular interactions; MEP plot was also performed. Molecular docking on hepatoprotective ability of title molecule with four different proteins was conducted and compared with most commonly used hepatoprotective drug silymarin.

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