DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

We report in this study the influence of green solvents (water and DMSO) effect structural parameters, frontier molecular orbital's (FMO's) electrostatic potential surface analysis (MEPS) 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) (1EPBH) compound by means DFT method. The has been examined signal-crystal X-ray diffraction (XRD), infrared (IR) nuclear magnetic resonance (NMR) spectroscopy. theoretical calculations were carried out density functional theory (DFT) method using B3LYP/6-311++G(d,p) as basis set. Atom Centered Density Matrix propagation (ADMP) dynamic approach used. Based on calculation, a series studies have to determine noncovalent interactions 1EPBH compound. types strengths between hydrogen bonds established atoms molecule (AIM), electron localization function (ELF) orbital locator (LOL). average local ionization energy (ALIE) out. Hirsfeld employed examine nature intermolecular contacts crystal structure. strong weak attractive, repulsive, van der Waals determined reduced gradient (RDG). natural bonding (NBO) Mulliken charges computed for investigated with theory. 13C 1H applied confirm Fourier-transform ultraviolet–visible spectra (UV–visible) recorded ranges 4000–500 cm?1 250–400 nm, respectively. Finally, biological activities 1-Ethylpiperazine-1,4-diium examined. It is shown that (chosen ligand) can serve an important epilepsy cancer inhibitor.