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

Abstract

The present work undertakes the study of a new hybrid material C 6 H 16 N 2 (NO 3 ) 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) Å, 6.5939(9) Å, 13.058(2) Å, V = 1046.8(3) Å 3 and Z = 4. The diprotonated 1-ethylpiperazine molecules are linked to the nitrate anions by multiple bifurcated and non-bifurcated N-H…(O,O) and weak C-H…O 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...H / H...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 SARS-CoV2).

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

“…Atoms in molecule approach analysis is carried out to discover intermolecular interaction among neighboring atoms. To examine the topological characteristics at BCP point, we computed the electron density (ρ), Laplacien (Δρ), and electronic energy density (H), which correspond to the sum of kinetic energy (G) and the electronic potential energy V as well as interaction energy E int =V/2 ( Gatfaoui et al, 2020 ). Generally, the electronic density values of H-bond ranging from 0.0070 to 0.0302 a.u and it matching Laplacien values are vary between 0.024 and 0.139 a.u.…”

Synthesis, experimental and computational study of a non-centrosymmetric material 3-methylbenzylammonium trioxonitrate

“…[10], 1-ethylpiperazine-1,4-diium bis(nitrate) [11], Theophyllinium Nitrate [12] and pharmaceutical systems as in the case of glyceryl trinitrate, Indeed their measurement of plasma concentrations is very difficult, as Bogaert mentions [13]; also nitrates penetrate biological treatment systems or as pharmacological products [14 -18]. Recently, the variety of semi organic crystals has been developed for non-linear optical applications.…”

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

“…In Fig. 8 a, the 2D contour map of the molecule's reactants clearly confirms the proton transfer [ 18 , 28 , 69 ].

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“…The reactivity descriptors parameters are calculated from HOMO and LUMO orbitals where electron affinity, chemical softness, chemical hardness, electronic chemical potential, ionization potential are tabulated in Table 5 [ 67 , 68 ]. The chemical stability of the molecule was supported by chemical hardness and softness in addition to the energy gap [18] . In Fig.…”

“…Finally, the inhibitor-receptor 2D and 3D interactions of the CCPEHP compound were visualized. [17] , [18] , [19] .…”