Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Computational Investigation of Ibuprofen Adsorption on Pristine and Al/Ga Doped BC₃ Nanosheets Using DFT and Molecular Docking

Document Type : Research Article

Author
Farnaz Behmagham
Department of Chemistry, Miandoab Branch, Islamic Azad University, Miandoab, I.R. IRAN
Abstract
The presence of non-steroidal anti-inflammatory drugs (NSAIDs) in water sources as emerging contaminants has created significant environmental and health challenges. Among these, ibuprofen is of particular importance due to its widespread use and high chemical stability. In this study, the adsorption behavior of ibuprofen onto pristine BC₃ nanosheets and their aluminum- and gallium-doped counterparts was investigated using theoretical approaches based on density functional theory (DFT) and molecular docking simulations. Computational results revealed that ibuprofen adsorption onto pristine BC₃, with an adsorption energy of -21.8 kcal/mol, falls within the optimal range for enhanced non-covalent adsorption, primarily driven by π–π interactions and van der Waals forces. In contrast, doping with Al and Ga, while increasing charge transfer and strengthening electrostatic interactions, results in stronger adsorption energies of -32.4 and -29.7 kcal/mol, respectively, which could reduce the reversibility of the process. Analysis of electronic properties, including frontier orbitals, energy gap, density of states, and charge transfer, confirms the significant difference in adsorption mechanisms between pristine and doped surfaces. Molecular docking results also show good agreement with DFT findings, confirming the orientation pattern of ibuprofen on these surfaces. Overall, this study demonstrates that pristine BC₃ nanosheets, with their balanced adsorption energy, can be proposed as an efficient and suitable adsorbent for the removal of ibuprofen from aqueous environments.
Keywords
Ibuprofen (IBU)
Doped
Molecular docking
Density functional theory
Drug-Delivery systems
Subjects
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