INSILICO STUDY OF THE ADSORPTION OF IBUPROFEN OF FULLERENE SURFACE ENCAPSULATED WITH TITANIUN AND FUNCTIONALIZED WITH COOH, OH AND NH2”
Abstract
ABSTRACT
Ibuprofen is an antimicrobial agent used to treat fever, painful menstruation, osteoarthritis, dental pain, kidney stones, and parasitic infections. However, its misuse leads to the development of Ibuprofen-resistant bacteria, complicating the treatment of related diseases. Detecting Ibuprofen is therefore crucial. This study utilizes density functional theory (DFT) at the wB97XD/6-311++G(d,p) level to explore the sensing potential of TiC60 functionalized with OH and NH2. The analysis includes structural optimization, HOMO-LUMO, Natural Bond Orbital (NBO) analysis, QTAIM studies, non-covalent interactions (NCI), adsorption studies, and sensor mechanisms. Geometric structures were optimized before and after interaction with Ibuprofen. Reduced density gradient (RDG) plots revealed hydrogen interactions and steric repulsion forces in the complexes. Among the derivatives, OH@TiC60 exhibited the most promising reactivity, with an adsorption energy of -14.005 eV, showing that OH@TiC60 has strong potential as an Ibuprofen sensor. This result aligns with the study's objectives and findings.
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