Solvation Dynamics of Oxadiazoles as Potential Candidate for Drug Preparation

Abstract

Oral ingestion is one of the popularly employed procedures for the drug delivery as the administration of drugs is easy compared to the other alternatives such as injection. Therefore, the drug preparation is affected by dissolution rate, metabolism as per system requirements, drug permeability as well as solubility of the drug. The current study focused on the solvation dynamics of oxadiazole derivatives to attain its candidature against drug preparation. Different derivatives are extensively explored using ab initio molecular dynamics and quantum chemical calculation tools. The molecular dynamics study depicts the total energy as the addition of kinetic as well as potential energies with the progress of simulation time in fs. Oxadiazole derivative solvation efficiency was also investigated, along with its main solvent interaction sites. Derivatives of 1,3,4-oxadiazole were analyzed to determine their band gap energies, softness, hardness, ionization potential, chemical potential, electrophilicity, nucleophilicity, electronegativity and also their pharmacological effects.