Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 360, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2022.119472
Keywords
Adsorption; Nanotubes; Solvation energy; Drug delivery vehicles; DFT
Funding
- Priority Research Centers Program through National Research Foundation of Korea (NRF) - Ministry of Education [2020R1A6A1A03041954]
- Cooperative Research Program for Agriculture Science & Technology Development [PJ015755022022]
- Rural Development Administration, Republic of Korea
- Center for Women in Science, Engineering and Technology (WISET) - Ministry of Science and ICT (MSIT) [WISET-2021-377]
- Princess Nourah Bint Abdulrahman University [PNURSP2022R13]
- Rural Development Administration (RDA), Republic of Korea [PJ015755022022] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Density Functional Theory calculations were used to study the adsorption behaviors of Diospyrin on nanostructures. The results showed that Diospyrin has stronger adsorption on AlN and GaN, and adsorption in the aqueous phase is more favorable.
Density Functional Theory calculations were applied to explore the adsorption behaviors of Diospyrin (DO) on the CC/AlN/AlP/GaN nanostructures in gas and solvent phases. The drug molecule has a distinct binding characteristic on different nanotubes/Nano cages. The calculated adsorption energy for DO was found to be-86.97, for DO-AlN complex are-25.99 for DO-AlP,-2.77 for DO-CC, and-67.27 kcal/mol for DO-GaN complexes. Drug adsorption on AlN and GaN is more powerful than AlP and CC nanotubes. Furthermore; the drug adsorption in the studied systems is found to be more favorable in the aqueous phase than in the gas phase. We are anticipated that our findings on drug nanotubes' adsorption and elec-tronic properties will open a new way for drug delivery experts in developing new drug delivery vehicles.(c) 2022 Elsevier B.V. All rights reserved.
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