ArticleMolecules (Basel, Switzerland)2025
Unveiling the pH-Responsive Mechanisms of the Carbon Dot-Proximicin-A Peptide Conjugate for Targeted Cancer Therapy Using Density Functional Theory.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Encapsulation of carbon dots in medicinal chemistry: a comprehensive review of recent advances and applications.RSC advances · 2026Review
- Light-responsive nanotherapeutic carbon dots: a next generation tool for cancer phototherapy.Journal of the National Cancer Center · 2026Review
- Quantum Dots: Catalysts for a New Era of Precision Medicine and Biomedical Innovation.Journal of fluorescence · 2026Review
- Sustainable carbon quantum dots synthesized from yeast β-glucan as a promising nanomaterial for biological applications.Scientific reports · 2025Article
- Theoretical investigation into molecular level encapsulation and active layer strategies with carbon dot integration for micro-sized photovoltaic cell.Journal of molecular modeling · 2025Review
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Authors and funding
7 authors.
Funding
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Abstract
This study investigates the pH-responsive dissociation mechanism of carbon dot (CD) conjugated with the anticancer peptide proximicin-A (PROXI) using density functional theory (DFT) simulations. The CD@PROXI system, designed for targeted cancer therapy, releases the drug in acidic environments typical of cancer sites. DFT simulations, with the B3LYP-D3BJ functional and 6-311G (d, p) basis set, optimized the conjugate's geometry under neutral and acidic conditions. The focus was on the pH-sensitive C=N bond, existing in two protonation states. Key parameters evaluated included the HOMO-LUMO gap, bond length, IR spectroscopy, non-covalent interaction (NCI), electron localization function (ELF), density of states (DOSs), and electrostatic potential (ESP). Under neutral pH, the system showed stability with a HOMO-LUMO gap of 3.22 eV, indicating low reactivity. In acidic pH, this gap decreased to 0.40 eV, suggesting higher reactivity and potential for drug release. IR spectroscopy indicated weakened C=N bonds in acidic conditions, with bond length increasing from 1.288 Å to 1.324 Å. NCI analysis revealed increased van der Waals interactions, supporting bond weakening. ELF analysis showed electron localization at reactive sites, while DOS profiles and ESP maps highlighted distinct electronic states and potential dissociation regions in acidic conditions. These findings confirm the potential of CD@PROXI for targeted cancer therapy, with drug release triggered by the acidic tumor microenvironment.
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