作者：
Marriam Yamin;Zafar Khan Ghouri;Nashiour Rohman;Junaid Ali Syed;Adam Skelton*;...
通讯作者：
Adam Skelton;Khalid Ahmed
作者机构：
L. E. J. Nanotechnology Centre, H. E. J. Research Institute of Chemistry, International Centre for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan
Department of Biosciences, Salim Habib University, Karachi, Pakistan
Department of Chemistry, College of Science, Sultan Qaboos University, P. O. Box 36, Al-khoudh, Muscat P. C. 123, Oman
Department of Pharmaceutical Sciences, University of KwaZulu-Natal, Durban, 4000, South Africa
Net Zero Industry Innovation Centre, Teesside University, Middlesbrough, Tees Valley TS1 3BX, UK
通讯机构：
L. E. J. Nanotechnology Centre, H. E. J. Research Institute of Chemistry, International Centre for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan
Department of Pharmaceutical Sciences, University of KwaZulu-Natal, Durban, 4000, South Africa
语种：
英文
关键词：
Density functional theory,Ibuprofen,Mesoporous silica nanoparticles,Drug delivery,pH-dependent,Carboxylated carbon nanotube
期刊：
Journal of Molecular Graphics and Modelling
ISSN：
1093-3263
年：
2024
卷：
128
页码：
108720
摘要：
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) states were taken into consideration during the investigation. The likelihood of these states was determined based on the pKa values and the desired pH conditions. To calculate the pH-dependent interaction energy ( EintpH), four different situations have been identified: S0D0, S0D−1, S−1D0, and S−1D−1.The electrostatic component of interaction energy aligns favorably with its t...
