Browse Articles

Microbial signatures define the ecosystem functions of the pelagic microbiome in a basin-scale, Southwest Atlantic Ocean

Don’t let your students use AI as a ghostwriter

Platform design of hybrid microphysiological system integrating in vitro and in silico models for reproducing insulin-regulated glucose metabolism

Genomic roots of Indigenous Americans uncovered

Predictive modeling of controlled drug release from polysaccharide-based systems using gradient boosting and metaheuristic optimization

Abstract Accurate prediction of drug release kinetics from polysaccharide-based delivery systems is essential for rational formulation design. In this study, a hybrid machine learning framework integrating Raman spectroscopy with formulation descriptors is developed to model drug release profiles across different polysaccharide matrices. A dataset comprising 155 experimental instances from 13 formulation groups is used, including 1,675 Raman spectral variables, categorical medium descriptors, and temporal information. Feature selection using F-statistics reduces the spectral space to 17 informative Raman peaks, which are combined with medium and time as model inputs. Extreme Gradient Boosting (XGB) and Light Gradient Boosting (LGB) models are optimized using Swarm-Assisted Bayesian Optimization (SABO) and Quantum-Inspired Optimization (QIO), forming four hybrid predictors (XGSO, XGQO, LGSO, and LGQO). The optimized hybrid models achieve superior predictive performance compared to single learners, with XGSO and LGSO yielding the lowest prediction errors (test RMSE = 0.065 and 0.077, respectively, and R 2 = 0.961 and 0.939). SHapley Additive exPlanations (SHAP) reveal that Raman bands in the 940–990 cm –1 and 470–510 cm –1 regions, associated with glycosidic backbone vibrations of polysaccharides, exert the strongest influence on release prediction, together with time and medium effects. These results demonstrate that the proposed framework not only improves predictive accuracy but also captures chemically meaningful relationships between polymer structure and macroscopic drug release kinetics, supporting its potential for data-driven formulation optimization.

Looking beyond the vent to the environmental seascapes shaping deep-sea hydrothermal ecosystems

Edge-enabled IoT framework for real-time tobacco quality monitoring

From LLMs to AI agents: a systematic benchmark for SAO structure extraction in patent analytics

Manganese-Templated Nontrivial Structures for MRI and Therapy

Assessing the influence of void and thermal interactions on the mechanical performance of self-compacting concrete under elevated temperature

Postnatal development outcomes in mice after gestational exposure to polystyrene nanoplastics

Storage stability and quality characteristics of oat powder incorporated probiotic Shrikhand prepared using multi-strain probiotic culture

Study on the preparation of multifunctional bacterial cellulose-based wound dressings and their in vitro hemostatic performance

The Synthesis of Tertiary Alkylamines from Alkyl-Substituted Alkenes Using Amine Umpolung Strategy

A multimodal approach integrating NK cell-associated gene signatures and pathomics to predict colon adenocarcinoma prognosis

New indole-linked 1,2,4-triazole derivatives as dual FAK inhibitors and apoptosis inducers targeting survival and migration in triple-negative breast cancer in-vitro

Abstract Focal adhesion kinase (FAK) is overexpressed and hyperactivated in triple-negative breast cancer, driving tumor aggressiveness and cancer stem cell–mediated therapy resistance. Therefore, targeting FAK signalling represents a promising therapeutic strategy. In this study, a series of indole and bis-indole-1,2,4-triazoles were synthesized and evaluated as anti-TNBC agents targeting FAK. Compounds 3c , 4c , and 5c displayed potent cytotoxicity (IC₅₀ = 41–77 µg/mL) with minimal toxicity to normal cells, outperforming precursor compound 2 . Wound-healing assay revealed significant inhibition of cell migration, particularly by 4c . Cell cycle analysis revealed that 4c induced S-phase arrest in MCF-7 cells and G1-phase arrest in MDA-MB-231 cells, accompanied by significant apoptosis. In MDA-MB-231 cells, 4c triggered extensive total apoptosis (90.84%) with minimal necrosis. Gene expression studies demonstrated that 4c markedly downregulated PTK2 (FAK), CCL5 , and BCL2 , while upregulating CASP3 , highlighting its dual role as FAK inhibitor and apoptosis inducer. Importantly, 4c efficiently suppressed FAK protein expression (61.3%) in TNBC, compared to the FAK inhibitor GSK-2256098 (70.7%). In vivo toxicity assessment confirmed good tolerability in mice without profound hepatic or renal impairments, while docking and ADMET analyses confirmed strong FAK binding affinity, and favourable pharmacokinetics of 4c . Collectively, 4c emerges as a promising FAK-targeted candidate for TNBC therapy.

Sharing meals is associated with greater wellbeing

Application of advanced filters and sediment depth estimators in the mapping of geologic structures related to mineralization

A novel superhydrophilic anti-hydrate surface through building a non-freezing water layer for enhanced aqueous self-lubrication

The log-linear failure rate distribution: properties, estimation and application to aircraft windshield failure and service data