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dc.contributor.authorCao, Yan
dc.contributor.authorKhan, Afrasyab
dc.contributor.authorBalakheyli, Hanzaleh
dc.contributor.authorNg Kay Lup, Andrew
dc.contributor.authorRamezani Taghartapeh, Mohammad
dc.contributor.authorMirzaei, Hassan
dc.contributor.authorReza Khandoozi, Seyed
dc.contributor.authorSoltani, Alireza
dc.contributor.authorAghaei, Mehrdad
dc.contributor.authorHeidari, Fatemeh
dc.contributor.authorSarkar, Shaheen M.
dc.contributor.authorAlbadarin, Ahmad B.
dc.date.accessioned2023-10-18T13:03:39Z
dc.date.available2023-10-18T13:03:39Z
dc.date.copyright2021
dc.date.issued2021-05-18
dc.identifier.citationCao, Y., Khan, A., Balakheyli, H., Ng Kay Lup, A., Ramezani Taghartapeh, M., Mirzaei, H., Reza Khandoozi, S., Soltani, A., Aghaei, M., Heidari, F., Sarkar, S. M., and Albadarin, A. B. (2021) Penicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking study, Arabian Journal of Chemistry, 14(7), article number 103200. Available at: doi.org/10.1016/j.arabjc.2021.103200.en_US
dc.identifier.issn1878-5352
dc.identifier.urihttps://research.thea.ie/handle/20.500.12065/4616
dc.description.abstractThe 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, hydroxyl and thiol. The most stable adsorption configuration was achieved when zwitterionic PCA adsorbs via its carbonyl group in water with value of −1.723 eV, in contrast, when neutral PCA adsorbs via its amine group in chloroform with value of −1.68 eV. Intercalated calcium ion within B12N12 nanocage (B12CaN12) was shown to attract PCA onto nanocage surface, resulting in higher solubility and adsorption energy after their complexation in water and chloroform. The adsorption of multiple PCA molecules from their amine and carbonyl groups on pure and B12CaN12 nanocages were also evaluated where two and three molecules can be chemisorbed on boron atoms of the nanocage surfaces with the adsorption energy per PCA reduces slightly with the increasing the amount of drugs due to the curvature effects. Molecular docking study indicates that PCA from its NH2 group on B12CaN12 nanocage has the best binding affinity and inhibition potential of tumor necrosis factor-alpha (TNF-α) and Interleukin-1 (IL-1) receptors as compared with the other adsorption systems. Molecular docking and ADMET analysis displayed that the chosen compounds pass Lipinski Rule and have appropriate pharmacokinetic features suitable as models for developing anti-inflammatory agents.en_US
dc.formatapplication/pdfen_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.ispartofArabian Journal of Chemistryen_US
dc.rightsAttribution 4.0 International*
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/*
dc.subjectPenicillamineen_US
dc.subjectB12N12en_US
dc.subjectDrug carrieren_US
dc.subjectToxicityen_US
dc.subjectThermodynamic propertiesen_US
dc.titlePenicillamine functionalized B12N12 and B12CaN12 nanocages act as potential inhibitors of proinflammatory cytokines: A combined DFT analysis, ADMET and molecular docking studyen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.contributor.affiliationTechnological University of the Shannon: Midlands Midwesten_US
dc.description.peerreviewyesen_US
dc.identifier.doi10.1016/j.arabjc.2021.103200en_US
dc.identifier.issue7en_US
dc.identifier.orcidhttps://orcid.org/0000-0002-7741-678Xen_US
dc.identifier.startpage103200en_US
dc.identifier.volume14en_US
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessen_US
dc.subject.departmentDepartment of Applied Scienceen_US
dc.type.versioninfo:eu-repo/semantics/publishedVersionen_US


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Attribution 4.0 International
Except where otherwise noted, this item's license is described as Attribution 4.0 International