Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study

Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study

The adsorption of penicillamine (PCA) on pure B12N12 and B12CaN12 nanocages in aqueous and chloroform solvents has been evaluated using density functional theory (DFT) calculations. The interaction of PCA on B12N12 nanocages is chemisorption through its four nucleophilic sites: amine, carbonyl, hydr...

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Bibliographic Details
Main Authors: Yan Cao, Afrasyab Khan, Hanzaleh Balakheyli, Andrew Ng Kay Lup, Mohammad Ramezani Taghartapeh, Hassan Mirzaei, Seyed Reza Khandoozi, Alireza Soltani, Mehrdad Aghaei, Fatemeh Heidari, Shaheen M. Sarkar, Ahmad B. Albadarin
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:Arabian Journal of Chemistry
Subjects:
Penicillamine
B12N12
Drug carrier
Toxicity
Thermodynamic properties
Online Access:http://www.sciencedirect.com/science/article/pii/S187853522100215X

Internet

http://www.sciencedirect.com/science/article/pii/S187853522100215X

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