Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

Journal of Molecular Liquids, Год журнала: 2023, Номер 395, С. 123888 - 123888

Опубликована: Дек. 27, 2023

Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals' targeted and effective administration. However, the intricate interplay between formulations poses challenges their design optimization. Simulations have emerged as indispensable tools for comprehending these interactions enhancing DDS performance to address this complexity. This comprehensive review explores latest advancements simulation techniques provides detailed analysis. The encompasses various methodologies, including molecular dynamics (MD), Monte Carlo (MC), finite element analysis (FEA), computational fluid (CFD), density functional theory (DFT), machine learning (ML), dissipative particle (DPD). These are critically examined context of research. article presents illustrative case studies involving liposomal, polymer-based, nano-particulate, implantable DDSs, demonstrating influential simulations optimizing systems. Furthermore, addresses advantages limitations It also identifies future directions research development, such integrating multiple techniques, refining validating models greater accuracy, overcoming limitations, exploring applications personalized medicine innovative DDSs. employing like MD, MC, FEA, CFD, DFT, ML, DPD offer crucial insights into behaviour, aiding Despite advantages, rapid cost-effective screening, require validation addressing limitations. Future should focus on models, enhance outcomes. paper underscores contribution emphasizing providing valuable facilitating development optimization ultimately patient As we continue explore impact advancing discovery improving DDSs is expected be profound.

Язык: Английский

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Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

Journal of Molecular Liquids, Год журнала: 2024, Номер 410, С. 125592 - 125592

Опубликована: Июль 20, 2024

Heavy metals pose a significant threat to ecosystems and human health because of their toxic properties ability bioaccumulate in living organisms. Traditional removal methods often fall short terms cost, energy efficiency, minimizing secondary pollutant generation, especially complex environmental settings. In contrast, molecular simulation offer promising solution by providing in-depth insights into atomic interactions between heavy potential adsorbents. This review highlights the for removing types pollutants science, specifically metals. These powerful tool predicting designing materials processes remediation. We focus on specific like lead, Cadmium, mercury, utilizing cutting-edge techniques such as Molecular Dynamics (MD), Monte Carlo (MC) simulations, Quantum Chemical Calculations (QCC), Artificial Intelligence (AI). By leveraging these methods, we aim develop highly efficient selective unravelling underlying mechanisms, pave way developing more technologies. comprehensive addresses critical gap scientific literature, valuable researchers protection health. modelling hold promise revolutionizing prediction metals, ultimately contributing sustainable solutions cleaner healthier future.

Язык: Английский

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pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ZIF-90-glycerol adsorbent: insights from computational modeling

Journal of Materials Chemistry A, Год журнала: 2023, Номер 11(47), С. 26127 - 26151

Опубликована: Янв. 1, 2023

Gastrointestinal drug pollutants pose environmental risks. Our study explores the adsorption of famotidine (FA) and pantoprazole (PA) using Au-ddoped@ZIF-90-gglycerol adsorbent (A@Z/G), emphasizing pH-sensitive effects on ecosystems.

Язык: Английский

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Tackling antibiotic contaminations in wastewater with novel Modified-MOF nanostructures: A study of molecular simulations and DFT calculations

Environmental Research, Год журнала: 2024, Номер 252, С. 118856 - 118856

Опубликована: Апрель 8, 2024

Язык: Английский

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Molecular Simulation Studies of Pharmaceutical Pollutant Removal (Rosuvastatin and Simvastatin) Using Novel Modified-MOF Nanostructures (UIO-66, UIO-66/Chitosan, and UIO-66/Oxidized Chitosan)

ACS Applied Materials & Interfaces, Год журнала: 2024, Номер 16(20), С. 26685 - 26712

Опубликована: Май 9, 2024

The ubiquitous presence of pharmaceutical pollutants in the environment significantly threatens human health and aquatic ecosystems. Conventional wastewater treatment processes often fall short effectively removing these emerging contaminants. Therefore, development high-performance adsorbents is crucial for environmental remediation. This research utilizes molecular simulation to explore potential novel modified metal-organic frameworks (MOFs) pollutant removal, paving way design efficient strategies. Utilizing UIO-66, a robust MOF, as base material, we developed UIO-66 functionalized with chitosan (CHI) oxidized (OCHI). These MOFs' physical chemical properties were first investigated through various characterization techniques. Subsequently, dynamics (MDS) Monte Carlo (MCS) employed elucidate adsorption mechanisms rosuvastatin (ROSU) simvastatin (SIMV), two prevalent pollutants, onto nanostructures. MCS calculations demonstrated significant enhancement energy by incorporating CHI OCHI into UIO-66. increased ROSU from -14,522 -16,459 kcal/mol SIMV -17,652 -21,207 kcal/mol. Moreover, MDS reveals rejection rates neat be at 40%, rising 60 70% OCHI. Accumulation increase 4 Å 6 9 UIO-CHI UIO-OCHI. Concentration analysis shows surges 50 90%, accumulation increasing 11 Functionalizing enhanced capacity selectivity SIMV. Abundant hydroxyl amino groups facilitated strong interactions, improving performance over that unmodified Surface functionalization plays vital role customizing MOFs removal. insights guide next-gen adsorbent development, offering high efficiency treatment.

Язык: Английский

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A comprehensive study on transport behaviour and physicochemical characteristics of PU/based 3-phase mixed matrix membranes: Effect of [HNMP][HSO4] ionic liquid and ZnO nanoparticles

Separation and Purification Technology, Год журнала: 2023, Номер 335, С. 126099 - 126099

Опубликована: Дек. 21, 2023

Язык: Английский

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Molecular simulations: From fundamental principles to applications in gaseous pollutant control

The Science of The Total Environment, Год журнала: 2025, Номер 986, С. 179728 - 179728

Опубликована: Май 30, 2025

Язык: Английский

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Effect of water and ionic liquid vapors on the structural properties of gold nanoclusters formed during inert-gas condensation process using molecular dynamics simulations

Journal of Molecular Liquids, Год журнала: 2024, Номер 403, С. 124867 - 124867

Опубликована: Апрель 29, 2024

Язык: Английский

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Computational Insights into Pectin and Chitosan-Enhanced MOFs: A Green Pathway for Pollutant Remediation

Process Safety and Environmental Protection, Год журнала: 2024, Номер unknown

Опубликована: Окт. 1, 2024

Язык: Английский

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Compatibility and interaction between C6F12O N2 gas mixture and sealing rubber materials

Journal of Fluorine Chemistry, Год журнала: 2024, Номер 274, С. 110248 - 110248

Опубликована: Янв. 10, 2024

Язык: Английский

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