Investigation of DNA–RNA Molecules for the Efficiency and Activity of Corrosion Inhibition by DFT and Molecular Docking

Abstract

DNA and RNA molecules consist of five molecules. The activity and corrosion inhibition properties of these five molecules namely guanine, adenine, cytosine, thymine, uracil were performed by quantum chemical calculation and molecular docking. All different parameter such as EHOMO, ELUMO, ?E (HOMO–LUMO energy gap), electronegativity, chemical potential, chemical hardness, electrophilicity, nucleophilicity, global softness, and proton affinity have been calculated and discussed. The interaction between studied molecules and B-DNA dodecamer is examined to find the activity of studied molecules in molecular docking calculations. Activity and corrosion inhibition ranking of studied compounds followed the order: guanine > adenine > cytosine > thymine > uracil and this ranking obtained is consistent with the experimental data. © 2018, Springer Nature Switzerland AG.