A Computational Study of Atorvastatin Adsorption Using Natural Cellulose Materials

Abstract

In this manuscript, we carried out a simulation study of the adsorption of a pharmaceutical contaminant such as atovastatin by plant fibers of luffa cylindrica composed essentially of cellulose, which is formed of glucose units. We used the semi-empirical PM6 method to calculate the energetic and thermodynamic properties of the resulting complex as well as the reactants. The results obtained showed that the resulting complex is more stable than the reactants and that the reaction is exothermic, non-spontaneous and relatively reversible. The results provided by the NCI, RDG and QTAIM methods, using the Multiwfn and VMD program which are used to find the wave function in the calculation of the electron density and the deduced properties. We concluded that non-covalent interactions such as electrostatic effects and hydrogen bonds are most responsible for the stability of the cellulose-atorvastatin complex and that adsorption is physical nature. Luffa fiber can be used as an adsorbent in water treatment of atorvastatin and other products.