ArticleJournal of molecular modeling2025
Unveiling the molecular mechanism of acyclovir interaction with carbon dots: a DFT approach.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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Who cites it
2 citing papers in PubMed.
- First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study.Nanoscale advances · 2026Review
- A Glucose-Responsive CeO₂@GOx Nanozyme Embedded in Chitosan/PVA Hydrogel for Accelerated Diabetic Wound Healing: from Molecular Simulations toNanotheranostics · 2026Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThis study investigates the interaction between carbon dots (CD) and acyclovir (ACV), an antiviral drug, using experimental and theoretical approaches, supported by density functional theory (DFT). CD have gained attention for enhancing drug solubility and stability, making them promising candidates for drug delivery. ACV, while effective against various herpes viruses, faces challenges such as poor solubility, limited membrane permeability, and potential side effects from high-dose or long-term use. To address these issues, the research explores CD-ACV (ADA) complex formation. CDs are chosen for their unique properties including low cytotoxicity, good water solubility, biocompatibility, and potential to enhance cellular uptake. Fourier-transform infrared (FT-IR) and UV spectroscopy provide experimental validation of the ADA complex formation. DFT calculations offer insights into the binding mechanisms and electronic interactions within the ADA complex, allowing for predictive modeling of drug-carrier combinations. Docking studies with 2KI5 Thymidine Kinase further validated the inhibitory effect of CD and ADMET predictions suggested that CD possess drug-like properties. By integrating experimental and computational approaches, this study aims to enhance the understanding of molecular stability in ADA complexes and contribute to the development of more effective CD-based drug delivery systems for improved antiviral efficacy.
methodsThe structures of CD, ACV, and ADA were optimized using r
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Registered trials
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