Spectroscopic, quantum chemical calculation and molecular docking of dipfluzine

•Geometry optimization and conformational study has been done.•Spectroscopic (FT-IR and FT-Raman) study of dipfluzine has been done.•Complete vibrational assignment along with PED has been presented by employing DFT.•NBO, HOMO-LUMO and MEPS surface analysis have been discussed in detail.•Molecular docking of the molecule has been done.

Molecular structure and vibrational analysis of dipfluzine (C27H29FN2O) were presented using FT-IR and FT-Raman spectroscopy and quantum chemical calculations. The theoretical ground state geometry and electronic structure of dipfluzine are optimized by the DFT/B3LYP/6-311++G (d,p) method and compared with those of the crystal data. The 1D potential energy scan was performed by varying the dihedral angle using B3LYP functional at 6-31G(d,p) level of theory and thus the most stable conformer of the compound were determined. Molecular electrostatic potential surface (MEPS), frontier orbital analysis and electronic reactivity descriptor were used to predict the chemical reactivity of molecule. Energies of intra- and inter-molecular hydrogen bonds in molecule and their electronic aspects were investigated by natural bond orbital (NBO). To find out the anti-apoptotic activity of the title compound molecular docking studies have been performed against protein Fas.

Graphical abstractDocking of dipfluzine (anti-apoptotic) with Fas protein (PDB code: 4MSV,1DDF).Figure optionsDownload full-size imageDownload as PowerPoint slide