Unravelling pH/pKa influence on pH-responsive drug carriers: Insights from ibuprofen-silica interactions and comparative analysis with carbon nanotubes, sulfasalazine, and alendronate

This study employs density functional theory to explore the interaction between ibuprofen (IBU) and silica, emphasizing the influence of the trimethylsilyl (TMS) functional group for designing pH-responsive drug carriers. The surface (S) and drug (D) molecules' neutral (0) or deprotonated (−1)...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2024-05, Vol.128, p.108720-108720, Article 108720
Hauptverfasser:	Yamin, Marriam, Ghouri, Zafar Khan, Rohman, Nashiour, Syed, Junaid Ali, Skelton, Adam, Ahmed, Khalid
Format:	Artikel
Sprache:	eng
Schlagworte:	Alendronate Carboxylated carbon nanotube Density functional theory Drug Carriers Drug delivery Hydrogen-Ion Concentration Ibuprofen Ibuprofen - pharmacology Mesoporous silica nanoparticles Nanotubes, Carbon pH-dependent Porosity Silicon Dioxide Sulfasalazine - pharmacology
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