Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents

Experimental and theoretical investigations of a novel compound, Orphenadrinium dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational spectroscopy. The stability in sol-vents was tested by adding water, DMSO, and methanol to different solvent models. The solvation ener-gies are-21.65 (acetone), -22.49 (DMSO) and -22.76 (water) kcal/mol and are found to be good solvents for the ODC. ODC is more compact within DMSO and not compact in water and methanol in the period of 100 ns. RMSF analysis shows destabilization of the protein. MD simulations were performed to calculate the radial distribution functions to identify the most critical interactions with water molecules. MD sim-ulations were also applied to obtain the temperature dependence of density. Analyzing the electron den-sity between all atoms, noncovalent interactions between fragments have been identified and quantized.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This study reports experimental and theoretical investigations of a novel compound called Orphenadrinium dihydrogen citrate (ODC). The compound was characterized using vibrational spectroscopy, solvation energy measurements, and molecular dynamics simulations.