Determining binding free energy by computational modelling: A theoretical approach for selection of stationary phase in chromatographic studies

HPLC is one of the most widely used analytical method for determination of pharmaceuticals in pharmaceutical industry. Because of wide range availability of columns, it is difficult to choose the column while optimization and it consume lot of time. To reduce the time and solvent consumption for optimizing the column in HPLC method the best alternative is computational approach. Computational chemistry is a subfield of chemistry that employs computer modelling as a means of assisting in the resolution of difficult chemical issues. The computation of molecular structures, interactions, and properties is accomplished by the utilization of theoretical chemistry techniques that are integrated into efficient computer programs. In the current investigation, the objective was to implement a computational strategy with the purpose of optimizing the chromatographic column for the detection of certain pharmaceuticals. For the purpose of this experiment, the Avogadro with orca software was utilized to calculate the Gibbs free energy between the stationary phase and the pharmaceutical of choice for different columns, including C8 and C18. Relative binding free energies between the analyte and column were calculated and applied for selection of column. The tool was utilized for the purpose of optimizing the column in order to minimize the amount of solvent that was utilized and time to lessen the complexity of the procedure. This strategy also contributes to sustainable development goals by minimizing solvent usage for environmental friendliness.