Virtual Screening of Fluorescent Heterocyclic Molecules and Advanced Oxidation Degradation of Rhodamine B in Synthetic Solutions

Abstract

A virtual screening, a process based on computational chemistry that involves the rapid evaluation of a large number of compounds to identify those with the most promising characteristics, is presented. This screening found concordance in the fluorescent heterocyclic compounds with isosteres of similar reactivity, determining that rhodamine B (RhB) meets the necessary criteria for its use. Furthermore, with the values calculated in silico, it is considered to be a compound with low adsorption and oral bioavailability, so its degradation was evaluated by advanced oxidation processes (POAs), such as the catalytic process with titanium dioxide (TiO2), hydrogen peroxide (H2O2), and presence or absence of dissolved oxygen (O2), in which the concentration of RhB and amount of TiO2 were varied, and the photo-Fenton process with an ultraviolet light emitting diode (UV-LED), zero-valent iron (ZVI) and H2O2, in which the amount of ZVI and H2O2 were varied. The results indicate that the catalytic process achieves a removal of 95.11% compared to 80.42% in the photo-Fenton process, concluding that the greater the amount of ZVI in the solution, the greater the degradation of RhB and that the residual amount of iron (II) (Fe2+) ions in the solution is less than 0.3 mg/L without causing secondary contamination. These results highlight the efficacy and feasibility of POAs for the removal of dyes such as RhB, which offers a promising solution for the remediation of contaminated waters.