Thumbnail Image
Publication

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

Date
2021
Abstract
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, hydroxyl and thiol. The most stable adsorption configuration was achieved when zwitterionic PCA adsorbs via its carbonyl group in water.
Supervisor
Description
peer-reviewed
Publisher
Elsevier
Citation
Arabian Journal of Chemistry;14, 103200
Collections
Chemical Sciences
Bernal Institute
Show all metadata
Files
Thumbnail Image
Sarkar_2021_Penicillamine.pdf
Adobe PDF, 3.34 MB
Keywords
Penicillamine, Drug Carrier
ULRR Identifiers
https://researchrepository.ul.ie/handle/10344/10400
 https://doi.org/10.34961/15118
Funding code
Funding Information
Golestan University of Medical Science
Sustainable Development Goals
External Link
Type
Article
Rights
https://creativecommons.org/licenses/by-nc-sa/1.0/
License