Local energy decomposition (through methanol), biological activity prediction, solvents interaction (DFT) and molecular docking simulation studies of Schiff base: synthesis, characterization and fluorescence properties

Abstract

The compound PYANV was characterized by infrared, UV–Visible, fluorescence, and 1H-13CNMR spectral analysis. The DFT calculation was done in the structure of the molecules. The electronic spectra were done in experimental and calculated (DFT). The 1H and 13CNMR spectra peak present in 9.42 (s,1H) ppm and 165.09 ppm respectively, these peak confirm the Schiff base formation. In electronic spectrum we observed two different wavelength which is 329 nm and 405 nm. The fluorescence spectrum also shows two different wavelength such as 499 nm and 666 nm, with exciation of 320 nm. The FT-IR section we observed -CN stretching vibration at 1689 cm−1, this vibration mention the formation of azomethine group. The HOMO-LUMO and MEP studies were done with the gas phase and four different solvents. Topological analysis (ELF, LOL, ALIE) provides about interactions between and within molecules. The RDG (non-covalent) interactions were calculated and analyzed inter and intramolecular hydrogen bonding. NBO calculation represented inter and intra-molecular interactions. A docking study of the compound was done, and docking simulation study results show that PYANV has good interaction against 7RJC protein, and highest binding energy is −5.72 kcal/mol and −6.28 kcal/mol for synthezied compound and standard.

Keywords

• 5-Nitrovanilline
• Solvation
• DFT
• Schiff base
• Molecular Docking