Molecular simulation of the paracetamol drug interaction with Pt-decorated BC3 graphene-like nanosheet

Abstract

ABSTRACT Despite the important role of paracetamol (PC) in treating cough, fever, and pain, it may cause some serious side effects. Thus, its determination in biological samples is of great importance. Here, by employing density functional theory, the potential application of a pristine and a Pt-decorated BC3 nanosheet (Pt@BC3N) was studied in the detection of this drug. The PC molecule had a weak interaction with the pristine BC3N and the adsorption energy (Ead) was –9.3 kcal/mol. The sensing response of BC3N to PC was very small (∼9.7 at 298 K). A Pt atom preferentially tends to be adsorbed onto a B2C4 ring of BC3N with Ead of –52.3 kcal/mol. After Pt-decoration, PC had an interaction with the Pt atom, forming an η6-Pt half-sandwich structure with Ead of −35.1 kcal/mol, which indicates a strong chemisorption process. The sensing response of BC3N was amplified to 341.6 after Pt-decoration to a large extent because of a great charge transfer from PC to BC3N. A short recovery time of 2.09 s was obtained for the desorption of PC from the Pt@BC3N surface. The water solvent decreases Ead of PC and the sensing response of the Pt@BC3N to −28.3 kcal/mol and 270.3, respectively.