Physicochemical modeling and characterization of the adsorption mechanism of seven pharmaceutical molecules onto SARS-CoV-2 virus

Abstract

The aim of this work is to facilitate the fight against COVID-19 pandemic using a comparative study of seven drug molecules, in order to select the most efficient drug molecules. This comparision has been achieved by using statistical physics modeling to provide physicochemical interpretations of the adsorption process of remdisivir (GS-5734), lopinavir, chloroquine, niclosamide, ciclesonide, berbamine hydrochloride and Salinomycin sodium drug molecules onto coronavirus SARS-CoV-2. By modelling the dose response curves of these drug molecules with the best fitting model, the monolayer with one energy model, steric and energetic characterizations of the interactions between the drug molecules and the virus receptor sites have been done. This investigation showed that all drug molecules exhibited a multi molecular anchorage to the virus receptor sites. Also, the quantification of the molar adsorption energy showed that the interactions between these drug molecules and the coronavirus receptor sites take place via physical forces and also the antiviral activity of salinomycin, ciclesonide, and niclosamide against SARS-CoV-2 virus was more important than the other competitive molecules. In addition, a thermodynamic analysis was performed by demonstrating that adsorption process is exothermic for the selected drug molecules. Interestingly, niclosamide showed higher spontaneity than other drugs and therefore higher antiviral activity against coronavirus. As a result, we demonstrated that physicochemical modeling could be useful for medicine and pharmacology, through the study of drug efficiency parameter. Salinomycin and niclosamide were found the most efficient drugs against SARS-CoV-2 virus since their optimal doses corresponding to the efficiency saturation were the lowest.