Theoretical study of the degradation of Amoxicillin by interaction with the hydroxyl radical (. OH)

Abstract

β
-Lactam antibiotics are commonly used to avoid disease in humans, and antibiotics that have been excreted in the
environment have caused significant concerns. Amoxicillin belongs to the penicillin, which is the most widely, consumed
antibiotics that have resistance to conventional biological water treatment methods. The highest functional richness of this
molecule makes it very difficult to establish the AMX degradation pathway. A better alternative to removing these toxic and
recalcitrant compounds from wastewater effluents and causing their mineralization will be advanced oxidation processes
(AOPs). They have emerged as a promising form of technology for pollutant degradation, converting them into safe
products like CO2 and H2O. They’re oxidative processes based on the generation of highly oxidizing species like hydroxyl
radicals.
Our study uses functional density theory (DFT) to clarify the mechanisms of reactions between (OH.) and AMX. This
interaction is done either by the abstraction of hydrogen or the addition of the radical hydroxyl on the molecule; the results
reveal that the addition of radicals (OH.) that produce intermediates (add) is kinetically and thermodynamically favoured
over the intermediate structures (abs) that are resulted from the abstraction of hydrogen.
Thus, the Pkcsm server used to follows the toxicity study, which showed that amoxicillin/ion amoxicillin and their by-
products. Could disrupt normal liver function and induce liver damage. they're toxic to the aqueous environment, where the
AMX/ion AMX and their by-products obtained by the abstraction of an H+ are less toxic to Minnow fish than those
obtained by the addition of OH (2.6 log mM),(3.9 log mM), respectively.