Sofosbuvir adsorption onto activated carbon derived from argan shell residue: Optimization, kinetic, thermodynamic and theoretical approaches

[Display omitted] •Elimination 99.63% of sofosbuvir drug by obtained activated carbon.•The adsorption behavior was described by Freundlich isotherm model.•The adsorption kinetics follow pseudo 2nd order.•The impact of different adsorption sites was examined by DFT approach, MC and MD simulations. Activated carbon (AC) obtained from argan shell residue (ASR) was studied for the removal of the drug sofosbuvir from the liquid phase. The operating parameters including pH, adsorbent dosage, and sofosbuvir concentration were optimized with a Box Behnken design (B.B.D) using the response surface methodology (R.S.M.) approach. The results show a maximum removal at room temperaure of 54.5 mg.g−1 (99.63%) of sofosbuvir at pH 7, AC mass 0.5 g.L−1, and sofosbuvir concentration 0.1 mM. The adsorption investigation indicated that the process is well described by Freundlish isotherm model with R2 = 98.2%. Thermodynamic parameters, including ΔG°, ΔH°, and ΔS°, were also studied. The adsorption kinetics follows pseudo 2nd order. The produced AC was characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), and differential thermal analysis (DTA). To better understand the adsorption mechanism and dynamic behavior of sofosbuvir, an oral nucleoside analog and potent inhibitor of the hepatitis C virus, we applied the density functional theory (DFT) approach, Monte Carlo simulations, and molecular dynamics (MD) simulations to examine the impact of different adsorption sites, adsorption energy, and mechanism. The moisture content H(%), volatile matter Vm, and iodine value in AC were also evaluated. The results indicate that argan shell-based AC is a promising candidate for the adsorption procedure due to its low cost and higher adsorption capacity for sofosbuvir removal from the liquid phase.