Quantum machine learning for ABO3 perovskite structure prediction

Computational Materials Science, Journal Year: 2025, Volume and Issue: 250, P. 113694 - 113694

Published: Jan. 16, 2025

Language: Английский

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Device-assisted strategies for drug delivery across the blood-brain barrier to treat glioblastoma

Communications Materials, Journal Year: 2025, Volume and Issue: 6(1)

Published: Jan. 7, 2025

The blood-brain barrier, essential for protecting the central nervous system, also restricts drug delivery to this region. Thus, delivering drugs across barrier is an active research area in immunology, oncology, and neurology; moreover, novel methods are urgently needed expand therapeutic options system pathologies. While previous strategies have focused on small molecules that modulate permeability or penetrate there increased focus biomedical devices—external implanted—for improving delivery. Here, we review device-assisted blood–brain emphasizing its application glioblastoma, aggressively malignant primary brain cancer which plays a role. We examine features emerging models studying crossing barrier. conclude by presenting monitor paradigms combined cross-BBB Delivering important medical treatments neurology. This Review discusses use of implanted external devices treatment type cancer.

Language: Английский

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AI-Driven Innovations in Smart Multifunctional Nanocarriers for Drug and Gene Delivery: A Mini-Review

Critical Reviews in Oncology/Hematology, Journal Year: 2025, Volume and Issue: unknown, P. 104701 - 104701

Published: March 1, 2025

Language: Английский

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Prodrug Approach as a Strategy to Enhance Drug Permeability

Pharmaceuticals, Journal Year: 2025, Volume and Issue: 18(3), P. 297 - 297

Published: Feb. 21, 2025

Absorption and permeability are critical physicochemical parameters that must be balanced to achieve optimal drug uptake. These key factors closely linked the maximum absorbable dose required provide appropriate plasma levels of drugs. Among various strategies employed enhance solubility permeability, prodrug design stands out as a highly effective versatile approach for improving properties enabling optimization biopharmaceutical pharmacokinetic while mitigating adverse effects. Prodrugs compounds with reduced or no activity that, through bio-reversible chemical enzymatic processes, release an active parental drug. The application this technology has led significant advancements in during phase, it offers broad potential further development. Notably, approximately 13% drugs approved by U.S. Food Drug Administration (FDA) between 2012 2022 were prodrugs. In review article, we will explore describing examples market We also describe use optimize PROteolysis TArgeting Chimeras (PROTACs) using conjugation technologies. highlight some new technologies prodrugs enrich properties, contributing developing safe

Language: Английский

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Research and Prospects on the Evaluation of Drug Cocrystal Permeability

International Journal of Drug Discovery and Pharmacology, Journal Year: 2025, Volume and Issue: unknown, P. 100005 - 100005

Published: Feb. 25, 2025

Review Research and Prospects on the Evaluation of Drug Cocrystal Permeability Shuang Li 1, Meiru Liu Dezhi Yang 1,*, Zhang Lu 1,* Guanhua Du 2 1 Beijing City Key Laboratory Polymorphic Drugs, Center Pharmaceutical Polymorphs, Institute Materia Medica, Chinese Academy Medical Sciences Peking Union College, 100050, China Targets Identification Screening, National for * Correspondence: [email protected] (D.Y.); [email protected] (L.Z.); [email protected] (Y.L.) Received: 29 August 2024; Revised: 14 October Accepted: 15 Published: 24 February 2025 Abstract: In developing new drugs, drug permeability assessment is crucial. Lead compounds exhibiting inadequate often produce low bioavailability, rendering them inappropriate as drugs. The cocrystallization technique a valuable tool optimizing physical chemical properties active pharmaceutical ingredients (APIs) enhancing properties. This involves introduction weak interaction with cocrystal formers to supramolecular substances without altering structure APIs, effectively improving their solubility thereby significantly increasing bioavailability. Consequently, research has become focal point researchers in development. study provides comprehensive overview four commonly employed methods evaluating summarizes applicability each method provide reference refining evaluation cocrystals.

Language: Английский

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Polymer-based nanocarriers to transport therapeutic biomacromolecules across the blood-brain barrier

Acta Biomaterialia, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Therapeutic biomacromolecules such as genetic material, antibodies, growth factors and enzymes represent a novel therapeutic alternative for neurological diseases disorders. In comparison to traditional therapeutics, which are mainly based on small molecular weight drugs that address the symptoms of these disorders, can reduce undesired side effects target specific pathological pathways, thus paving way towards personalized medicine. However, undergo degradation/denaturation processes in physiological environment show poor capacity cross blood-brain barrier (BBB). Consequently, they rarely reach central nervous system (CNS) their active form. Herein, we critically overview several polymeric nanocarriers protect deliver across BBB. Polymeric first categorized architecture (biodegradable solid nanoparticles, nanogels, dendrimers, self-assembled nanoparticles), ultimately determines physico-chemical properties function. The available formulations then thoroughly analyzed, placing particular attention those strategies ensure stability during encapsulation process promote passage BBB by controlling physical (e.g., mechanical properties, size, surface charge) chemical functional groups, targeting motifs) properties. Accordingly, this review gives unique perspective delivery BBB, representing concise, complete easy-to-follow guide, will be high interest chemists, material scientists, pharmacologists biologists. Besides, it also provides critical about limited clinical translation systems. STATEMENT OF SIGNIFICANCE: increasing incidence disorders is major health concern. use has been placed spotlight many investigations. reaching concentration levels restricted and, thus, represents main challenge when developing efficient therapies. provide discussion into system, highlighting potential future directions overcome current challenges.

Language: Английский

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Enhancing Blood–Brain Barrier Penetration Prediction by Machine Learning-Based Integration of Novel and Existing, In Silico and Experimental Molecular Parameters from a Standardized Database

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: March 4, 2025

Predicting blood-brain barrier (BBB) penetration is crucial for developing central nervous system (CNS) drugs, representing a significant hurdle in successful clinical phase I studies. One of the most valuable properties this prediction polar surface area (PSA). However, molecular structures are missing geometric optimization, which, together with lack standardization, leads to variations calculation. Additionally, rules have been established by combining different such as BBB score or CNS multiparameter optimization (CNS MPO). This study aims create an approach 3D PSA calculation, directly apply value combination set 23 other parameters novel machine learning (ML)-based scoring, and further evaluate existing models using standardized database. We developed analyzed data derived from same laboratory, encompassing 24 calculated experimentally determined various models, HPLC log P values, hydrogen bond characteristics 154 radiolabeled molecules licensed well-characterized drugs. These were classified into categories based on penetration, nonpenetration, interactions efflux transporters. supplemented these silico calculation nonclassical PSA. we published transparent Using data, trained ML within 100-fold Monte Carlo cross-validation framework derive ML-based validated three used predictive rules. To interpret influence individual rules, employed explainable artificial intelligence methods including Shapley additive explanations (SHAP) surrogate modeling. The outperformed scores applying complex nonlinear integration properties, random forest model achieving best performance predicting binary (area under receiver operating characteristic curve (AUC) 0.88, 95% confidence intervals: 0.87-0.90), multiclass transporter versus CNS-positive CNS-negative (AUC 0.82, CI: 0.81-0.82). SHAP analysis revealed multifactorial nature problem, highlighting advantage multivariate over single parameters. model's superior capability was demonstrated comparison scoring systems, like MPO 0.53), Positron emission tomography (PET) 0.51), 0.68) while also enabling identification substrates inhibitors. Our integrated approach, experimental measurements database plethora substance groups (licensed drugs vivo evaluated PET tracers), enhances penetration. may reduce reliance extensive animal testing, accelerating drug development.

Language: Английский

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Machine Learning in Drug Development for Neurological Diseases: A Review of Blood Brain Barrier Permeability Prediction Models

Molecular Informatics, Journal Year: 2025, Volume and Issue: 44(3)

Published: March 1, 2025

The blood brain barrier (BBB) is an endothelial-derived structure which restricts the movement of certain molecules between general somatic circulatory system to central nervous (CNS). While BBB maintains homeostasis by regulating molecular environment induced cerebrovascular perfusion, it also presents significant challenges in developing therapeutics intended act on CNS targets. Many drug development practices rely partly extensive cell and animal models predict, extent, whether prospective therapeutic can cross BBB. In interest reduce costs improve prediction accuracy, many propose using advanced computational modeling permeability profiles leveraging empirical data. Given scale growth machine learning deep learning, we review most recent approaches predicting permeability.

Language: Английский

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A Novel Quantum-Enhanced Model Cascading Approach Based on Support Vector Machine in Blood-Brain Barrier Permeability Prediction

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112341 - 112341

Published: March 1, 2025

Language: Английский

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Peptide-functionalized nanoparticles for brain-targeted therapeutics

Drug Delivery and Translational Research, Journal Year: 2025, Volume and Issue: unknown

Published: March 31, 2025

Despite the rapid development of nanoparticle (NP)-based drug delivery systems, intravenous drugs to brain remains a major challenge due various biological barriers. To achieve therapeutic effects, NP-encapsulated must avoid accumulation in off-target organs and selectively deliver brain, successfully cross blood-brain barrier (BBB), reach target cells brain. Conjugating receptor-specific ligands surface NPs is promising technique for engineering overcome these Specifically, peptides as brain-targeting have been increasing interest given their ease synthesis, low cytotoxicity, strong affinity proteins. The success targeting largely diverse strategies designing modifying with favorable properties, including membrane permeability multi-receptor targeting. Here, we review design implementation peptide-functionalized NP systems neurological disease applications. We also explore advances rational peptide targeting, using generative deep-learning models computationally new peptides.

Language: Английский

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