Interactions and mechanisms of sulfonium salts with metal interfaces: An in-depth computational exploration of COSMO-RS profiles, quantum chemistry and molecular dynamics on iron, copper, and aluminum

Messali, Mouslim; Lgaz, Hassane; Almutairi, Saud M.; Lee, Han-seung; Salghi, Rachid

doi:10.1016/j.molliq.2023.123510

Cited by 3 publications

References 73 publications

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Pegylated Graphene Oxide For 4′‐Fluorouridine Delivery: An Ab Initio Approach to Antiviral Therapy

Adekoya,

Liu

et al. 2024

Advcd Theory and Sims

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Effective antiviral drug delivery systems, such as for 4′‐Fluorouridine (4′‐FlU), are crucial for addressing viral infections like COVID‐19. This study used ab‐initio analysis to examine interactions between 4′‐FlU and graphene oxide (GO)‐based carriers, with and without polyethylene glycol (PEG) functionalization, across various physiological conditions. Non‐PEGylated GO showed strong gas‐phase binding (−103.36 kcal mol−1), supporting systemic stability, while PEGylation reduced aqueous‐phase binding (−33.72 kcal mol−1), enhancing biocompatibility and circulation. Adsorption energies were significant in acidic and alkaline environments, with PEGylation intensifying alkaline interactions (−118.42 kcal mol−1). Charge transfer dynamics, influenced by pH and PEGylation, revealed enhanced stability under acidic conditions, suitable for tumor microenvironments. Hydrogen bonding stabilized GO‐drug complexes, ensuring prolonged release. PEGylated GO excelled in acidic environments, especially for tumor delivery, as confirmed by miscibility studies and controlled release kinetics. Thermodynamic and quantum chemical analyses highlighted environmental factors and PEGylation in optimizing stability and reactivity. GO/PEG‐4′‐FlU is ideal for localized drug delivery in acidic tumors, while GO/4′‐FlU supports systemic delivery requiring broader dispersion. This research lays the groundwork for nanotechnology‐based antiviral strategies and the design of adaptable drug delivery systems for both systemic and localized applications.

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Pegylated Graphene Oxide For 4′‐Fluorouridine Delivery: An Ab Initio Approach to Antiviral Therapy

Adekoya,

Liu

et al. 2024

Advcd Theory and Sims

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Valorizing the potential of saffron petals extract for aluminium corrosion control: An integrated approach involving extraction, experimental and computational analysis

Afia,

Ait Mansour,

Khadfy

et al. 2024

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Investigating 4’-Fluorouridine Delivery Via Pegylated Graphene Oxide Nanovehicles as a Promising Treatment Strategy Against Virus Infections: An Ab Initio Analysis

Adekoya,

Liu

et al. 2024

Preprint

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Interactions and mechanisms of sulfonium salts with metal interfaces: An in-depth computational exploration of COSMO-RS profiles, quantum chemistry and molecular dynamics on iron, copper, and aluminum

Cited by 3 publications

References 73 publications

Pegylated Graphene Oxide For 4′‐Fluorouridine Delivery: An Ab Initio Approach to Antiviral Therapy

Pegylated Graphene Oxide For 4′‐Fluorouridine Delivery: An Ab Initio Approach to Antiviral Therapy

Valorizing the potential of saffron petals extract for aluminium corrosion control: An integrated approach involving extraction, experimental and computational analysis

Investigating 4’-Fluorouridine Delivery Via Pegylated Graphene Oxide Nanovehicles as a Promising Treatment Strategy Against Virus Infections: An Ab Initio Analysis

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