Toward the Integration of Machine Learning and Molecular Modeling for Designing Drug Delivery Nanocarriers

Advanced Materials, Год журнала: 2024, Номер unknown

Опубликована: Сен. 10, 2024

Abstract The pioneering work on liposomes in the 1960s and subsequent research controlled drug release systems significantly advances development of nanocarriers (NCs) for delivery. This field is evolved to include a diverse array such as liposomes, polymeric nanoparticles, dendrimers, more, each tailored specific therapeutic applications. Despite significant achievements, clinical translation limited, primarily due low efficiency delivery an incomplete understanding nanocarrier interactions with biological systems. Addressing these challenges requires interdisciplinary collaboration deep nano‐bio interface. To enhance design, scientists employ both physics‐based data‐driven models. Physics‐based models provide detailed insights into chemical reactions at atomic molecular scales, while leverage machine learning analyze large datasets uncover hidden mechanisms. integration presents harmonizing different modeling approaches ensuring model validation generalization across However, this crucial developing effective targeted By integrating enhanced data infrastructure, explainable AI, computational advances, potentials, researchers can develop innovative nanomedicine solutions, ultimately improving outcomes.

Язык: Английский

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Catalytic Impact of Nano‐Supramolecular Complex Based on Lead and Quinoline‐2‐Carbxylic Acid Ligand as Efficient Catalyst for Removal of Hazardous Materials From Wastewater

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 17, 2025

ABSTRACT Under ultrasonication, the nanoscale supramolecular complex [Pb (QCA) 2 ] n (NSC 1 ) was formed by self‐assembly of lead nitrate and quinoline‐2‐carboxylic acid as linking ligand. Pb II exhibits a (O N distorted square planner geometry, where atom coordinates to two QCA ligands, according single crystal X‐ray diffraction . With packing structure , facing molecules are arranged in parallel planes joined multiple H‐bonds π‐π stacking form three‐dimensional network. NSC examined using variety structural characterization techniques well spectrum studies. Despite well‐documented toxicity lead, which is utilized various products, (QCA)2]n (NSC1) demonstrates considerable safety owing its stability, remaining unaffected degradation mediums, corroborated different So, under UV or ultrasonic wave conditions, it has been demonstrated that heterogeneous catalyst significant catalytic activity presence H O against breakdown indicated pollutants, indigo carmine (IC) phenol (Ph), very short times. Using disodium salt terephthalic acid, photoluminescence probing method applied ascertain reactive oxygen species reaction process mechanism.

Язык: Английский

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Benchmark of Coacervate Formation and Mechanism Exploration Using the Martini Force Field

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Фев. 25, 2025

Peptide-based coacervates are crucial for drug delivery due to their biocompatibility, versatility, high loading capacity, and cell penetration rates; however, stability mechanism phase behavior not fully understood. Additionally, although Martini is one of the most famous force fields capable describing coacervate formation with molecular details, a comprehensive benchmark its accuracy has been conducted. This research utilized 3.0 field machine learning algorithms explore representative peptide-based coacervates, including those composed polyaspartate (PAsp)/polyarginine (PArg), rmfp-1, sticker-and-spacer small molecules, HBpep molecules. We identified key driving forces such as Coulomb, cation–π, π–π interactions established three criteria determining in simulations. The results also indicate that while accurately captures trends, it tends underestimate Coulomb overestimate interactions. What more, our study on encapsulation derivative suggested loaded drugs were distributed surfaces clusters, awaiting experimental validation. employs simulation enhance understanding mechanisms benchmarking 3.0, thereby providing fundamental insights future investigations.

Язык: Английский

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Investigating Coacervates as Drug Carriers Using Molecular Dynamics

Precision medicine and engineering., Год журнала: 2024, Номер 1(2), С. 100012 - 100012

Опубликована: Ноя. 2, 2024

Язык: Английский

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