Theoretical Investigation about Inhibition Performance of Acyclovir (ACV) Molecule on Corrosion of Fe (1 1 0) Surface in Acidic Medium: DFT, MC, Toxicity and Solubility Analyses

In the present paper, mechanistic insights for the corrosion inhibition efficiency of a drug, namely 2-amino-9-[(2-hydroxyethoxy) methyl]-6,9-dihydro-1H-purin-6-one (Acyclovir) for Fe (1 1 0) surface in acidic medium are reported by means of Density Functional Theory and Molecular Dynamic Simulation calculations. Intercalarily, some useful information about toxicity and solubility of the mentioned chemical system is presented. For Acyclovir, many popular global and local reactivity descriptors of Conceptual DFT were calculated for the studied molecule, and how these parameters affect the inhibition efficiency of the molecule was discussed in detail. The calculations of the parameters were done via B3lyp/SVP, CAM-B3lyp/TZVP and ωB97XD/Def2-TZVP calculation level in both gas phase and aqueous media. Adsorption behaviors of the mentioned molecule on Fe (1 1 0) surface was checked with the help of Monte Carlo (MC) simulation approach. The results of both DFT and MC approaches are in good agreement with the experimental results reported previously in the literature. Also, the reactivity of the molecule was evaluated in terms of well-known electronic structure principles such as Maximum Hardness and Minimum Electrophilicity Principles. In terms of toxicity, the ACV molecule having log IGC50 value of 0.91 mmol/L exhibits good solubility and the highly negative calculated adsorption energy value for the interaction between Fe (1 1 0) surface and ACV implies the good inhibition performance of this molecule