Drug delivery potential of γ-graphyne, 6,6,12-graphyne and γ-graphdiyne for 5-Fluorouracil: insights from DFT calculations

Composite Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 21

Published: Jan. 31, 2025

Language: Английский

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Therapeutic Potential Of M@B₄₀ (M = Mg and Ca) Fullerene as a Drug Delivery System for Gemcitabine Anti‐Lung Cancer Drug: A DFT Approach

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(1)

Published: Jan. 1, 2025

Abstract In this research work, we employed density functional theory (DFT) calculations both in gas and aqueous environment to examine the gemcitabine drug delivery efficacy of M@B 40 (M = Mg Ca) fullerene. The outcomes revealed that tends bind through its double bonded O group boron atom Mg@B Ca@B fullerenes, resulting with significant adsorption energies. QTAIM analysis is utilized clarify interaction between fullerene complex, uncovering existence partial covalent interactions. NBO MEP analyses provides additional support for charge transfer occurring loading capacity metal‐encapsulated B high, as they can accommodate up five molecules. release process recovery time are also conducted facilitate rapid desorption from carrier. These findings offer valuable insights into potential applications realm within biological systems.

Language: Английский

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Effect of functionalization on the adsorption performance of carbon nanotube as a drug delivery system for imatinib: molecular simulation study

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: April 27, 2024

In this study, efficiency of functionalized carbon nanotube as a potential delivery system for imatinib anti-cancer drug was investigated. Accordingly, carboxyl and hydroxyl were inspected notable candidate the carriage in aqueous media. For purpose, possible interactions with pure considered The compounds optimized gas phase using density functional calculations. Solvation free energies association structures then studied by Monte Carlo simulation perturbation method water environment. Outcomes quantum mechanical calculations presented that nanotubes can act adsorbents phase. However, results energy solution indicated only could interact imatinib. revealed electrostatic play vital role intermolecular interaction after binding solution. Computed solvation showed significantly enhance solubility imatinib, which improve its vivo bioavailability.

Language: Английский

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The roles of gold and platinum decoration and trapping on the B12N12 fullerene in improving the antitumor efficacy of ifosfamide: A DFT and spectroscopic study

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 410, P. 125541 - 125541

Published: July 14, 2024

Language: Английский

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Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 125999 - 125999

Published: Sept. 1, 2024

Language: Английский

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Single-Metal Doped Al12N12 Fullerene-like Cages as Carriers for Targeted Gingerol Delivery in Various Solvents

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140787 - 140787

Published: Nov. 1, 2024

Language: Английский

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On the potential of Zn@B38 superatom as a drug delivery vehicle for several anticancer drugs: A DFT study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 115022 - 115022

Published: Dec. 1, 2024

Language: Английский

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