Theoretical investigation of penicillamine adsorption on mg12o12 fullerene-like cages considering solvent effects, electronic properties, and potential biomedical applications

Theoretical investigation of penicillamine adsorption on mg12o12 fullerene-like cages considering solvent effects, electronic properties, and potential biomedical applications

Abstract This study explores the enhancement of adsorption properties of penicillamine (PCA) in both neutral and zwitterionic forms through the use of magnesium oxide (Mg12O12) fullerene-like cages, supported by density functional theory (DFT) and molecular dynamics (MD) simulations. Results indicat...

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Bibliographic Details
Main Authors: Hadil Faris Alotaibi, Anjan Kumar, Yashwantsinh Jadeja, Suhas Ballal, Shaker Al-Hasnaawei, Abhayveer Singh, T. Krithiga, Subhashree Ray, Kamal Kant Joshi
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
Penicillamine
Mg12O12
Drug delivery
DFT/MD
Electronic properties
Online Access:https://doi.org/10.1038/s41598-025-11275-5
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