Synthesis, experimental, theoretical study and molecular docking of 1-ethylpiperazine-1,4-diium bis(nitrate)

The present work undertakes the study of a new hybrid material C6H16N2(NO3)(2) symbolized as follows 1EPBN (1-Ethylpiperazine-1,4-diium Bis(Nitrate)), a synergy between the two experimental and theoretical approach allows us to characterize and evaluate our crystal. 1EPBN has been successfully synthesized at room temperature by slow evaporation and crystallized to the orthorhombic system with space group Pnma with a following lattice parameters are 12.158 (2) angstrom, 6.5939 (9) angstrom, 13.058 (2) angstrom, V = 1046.8 (3) angstrom 3 and Z = 4. The diprotonated 1-ethyl-piperazine molecules are linked to the nitrate anions by multiple bifurcated and non-bifurcated N-H center dot center dot center dot (O,O) and weak C-HO hydrogen bonds forming R-1(4) (4), R-2(1) (5), R-2(1) (6) and R-4(2) (10) motifs. The hydrogen bonding network is confirmed by the great contribution of O center dot center dot center dot H/H center dot center dot center dot O contacts (63.2%) on the Hirshfeld surface. Topological analysis such as atom in molecule (AIM), reduced density gradient (RDG) natural bond orbital (NBO), molecular electrostatic potential (MEP) and Mulliken charges have been used to evaluate in detail the intermolecular interactions, especially the hydrogen bonds. The HOMO and LUMO energies and other calculated quantum parameters reveal the hardness and the great stability of the material. Molecular docking analysis reveals that 1EPBN might display the inhibitory activity against coronavirus proteins (COVID-19 and SARSCoV2).