Abstract
Pharmaceuticals are important in medical care because they improve life quality and extend life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti-inflammatory drug, with an imidazolium based ionic liquid. The detailed structure and reactivity profile of pravadoline are described in this research. The spectroscopic, reactivity and other properties of pravadoline are studied using molecular modeling with density functional theory (DFT). Several wavefunction-based properties, such as molecular electrostatic potential (MEP), electron localization function (ELF), localized orbital locator (LOL) and non-covalent interactions (NCI) are discussed. Molecular dynamics (MD) simulation reveals that the drug binding to apo protein does not substantially alter the active site's reference location resulting in the stable protein-ligand and complex. These findings will aid in the design and prediction of new derivative behavior in future studies involving pravadoline. (c) 2021 Elsevier B.V. All rights reserved.