Zeynep Altintas

Conventional imprinted receptors design is laborious and reliant on trial‐and‐error experimentation. To overcome existing challenges, this study integrates molecular mechanics/molecular dynamics (MM/MD) and machine learning (ML) to design molecularly imprinted polymer nanoparticles (nanoMIPs), aiming to uncover synergies and gaps between physics‐informed and data‐driven approaches. By systematically comparing and experimentally evaluating MM/MD formulations with ML‐predicted recipes, we establish a multimodal framework for cross‐validation, method selection, and accelerated development of biomimetic materials for precision cancer diagnostics. A monomer library is screened using hybrid MM/MD method, leading to a generalizable nanoMIP formulation for detecting cancer biomarkers. In parallel, we introduce an ML algorithm that predicts nanoMIP formulations, reducing formulation prediction time for new epitopes from months of conventional computational/experimental screening to seconds after model training. Trained on epitope fragments, the ML framework supports epitope‐mediated imprinting by generating recipes tailored to the physicochemical properties of targeted peptides. The curated dataset and integrated MM/MD‐ML workflow developed in this study, capture molecular interactions beyond experimental reach, while experimental synthesis and evaluation ensure alignment between formulation predictions and nanoMIP performance under experimentally relevant conditions. This multimodal, feedback‐loop‐based framework improves predictive accuracy of imprinted polymer formulations, provides mechanistic insights, and supports hypothesis‐guided design of advanced nanoMIPs.

Topical chronic wound dressings offer personalized management but have limited efficacy in sensing and delivering therapeutics due to their reliance on the wound surface. Herein, a theranostic hydrogel‐forming microneedles (HFMNs) dressing system is developed that penetrates the epidermis to continuously sample dermal wound interstitial fluid (ISF), providing high‐fidelity diagnostics and active therapy. The dressing is fabricated from a polyvinyl alcohol/chitosan hydrogel incorporating MXene for intrinsic antibacterial and pro‐healing properties. Central to the platform's design is a laser‐scribed phase separation process that converts a poly(3,4‐ethylenedioxythiophene): polystyrene sulfate/graphene oxide coating into highly conductive (384 S/m) and water‐stable electrodes directly on the HFMNs. This enables a multiplexed, replaceable array for continuously monitoring seven key wound biomarkers: glucose, uric acid, Na⁺, K⁺, Cl ⁻ , pH, and temperature. In vitro studies confirmed the dressing's cytocompatibility and antimicrobial efficacy against E. coli and S. aureus , while in vivo rat models showed accelerated wound closure. Critically, the HFMN system captured the biochemical dynamics of wound infection and healing from wound ISF with significantly greater fidelity and more distinct responses compared to conventional surface sensors sampling exudate. This work validates a robust platform that directly links deep‐tissue biomarkers to wound state, paving the way for personalized, proactive chronic wound management.

Vitamin B ₁₂ (VB ₁₂ ) is an essential Co ²⁺ -containing nutrient for neurological function, DNA synthesis, and red blood cell formation. Accurate and efficient VB ₁₂ quantification in food and pharmaceutical products is crucial due to its animal-derived dietary sources and the significant health implications of VB ₁₂ deficiency. Traditional methods for VB ₁₂ analysis, such as high-performance liquid chromatography and enzyme-linked immunosorbent assay, are often troublesome and time-consuming, and require high-tech laboratory setups. The current overview highlights the latest optical biosensing platforms in detecting Co ²⁺ ions and VB ₁₂ using RNA aptamer–gold nanoparticles colorimetric sensors, surface plasmon resonance sensors, chemiluminescence and electrochemiluminescence biosensors, and fluorescence biosensors (i.e., chemosensors, nanoclusters/nanoparticles-based sensors, and carbon dot (CD)- and quantum dot (QD)-based sensors). The advent of optical biosensing technologies has resulted in a new era for VB ₁₂ analysis, characterized by the development of innovative CD- and QD-based sensors. These nanomaterials offer several advantages over conventional methods, including enhanced sensitivity, specificity, rapid detection, and the ability for real-time analysis. CD- and QD-based biosensors with excellent optical properties such as photoluminescence enable the detection of VB ₁₂ at negligible concentrations and in real-world samples with complex matrices. Furthermore, integrating these biosensors into cellular bioimaging and the potential for non-invasive in vitro and in vivo analysis demonstrate their versatility and applicability across a broad spectrum of biomedical research, diagnostics, and nutrient analysis.

Virus sensing and removal are critical for public health, particularly in preventing the spread of infectious diseases and ensuring safe water, air, and clinical environments. Current virus detection tools utilize recognition elements suffering from high cost, low stability, and specificity, and time‐consuming production methods. Meanwhile, conventional virus removal techniques are often hindered by inefficiency, complexity, and the potential for harmful byproducts. Herein, this study successfully addressed these challenges by employing extensive computational techniques to design and optimize epitope‐specific novel artificial ligands for virus detection and removal, utilized in two major applications: biosensing and membrane filtration. Virus‐specific, computationally designed imprinted receptors (CIRs) functionalized on quartz crystal microbalance (QCM) platforms, developed in this work, allow human pathogenic virus detection with high sensitivity (limit of detection = 0.064 fM) in complex media such as tap water and human serum, while providing high selectivity and specificity. Moreover, CIR integrated polyvinylidene fluoride (PVDF) and polyethersulfone (PES) membranes resulted in an efficient virus removal from contaminated water with a 100% purification rate. This synergistic approach highlights the potential of computationally derived imprinted synthetic ligands in advancing point‐of‐care diagnostics and water treatment technologies for virus sensing and removal.

The platinum nanozymes capped with tyrosine (Pt-Tyr NZ) were synthesized which demonstrated peroxidase and oxidase catalytic activities toward 3,3′,5,5′-tetramethylbenzidine (TMB). The kinetic analyses revealed that Pt-Tyr NZ exhibited higher catalytic activity and substrate affinity for both H₂O₂ and TMB compared to horseradish peroxidase (HRP), indicating its superior efficiency in biosensing applications. The synthesized Pt-Tyr NZ was reversibly conjugated with complementary DNA (cDNA), which can selectively hybridize with miRNA-21, a cancer biomarker, and after hybridization with miRNA-21, detaches from the surface of Pt-Tyr NZ. Upon cDNA conjugation, the catalytic activity of Pt-Tyr NZ decreased, but it was restored in the presence of miRNA-21, providing a one-step spectrophotometric biosensing method for miRNA-21 determination. Optimization of parameters affecting the sensitivity of the developed method for miRNA-21 detection was performed, including the tyrosine-to-platinum ratio in Pt-Tyr NZ synthesis, Pt-Tyr NZ concentration, and cDNA concentration for conjugation. The developed method was fully validated and showed promising results in terms of reproducibility (RSD = 1.26%, 95% confidence interval = 0.03, n = 6), repeatability (RSD = 0.83%, n = 5), and accuracy for spiked miRNA-21 determination in 10% filtered human serum samples (recovery rate = 109.7 ± 4.2%). It showed a linear dynamic range (LDR) from 37.1 to 185 nM, with a limit of detection (LOD) of 11.1 nM and a limit of quantification (LOQ) of 36.9 nM.