Fcg-Former: Identification of Functional Groups in FTIR Spectra Using Enhanced Transformer-Based Model.

Deep learning (DL) is becoming more popular as a useful tool in various scientific domains, especially in chemistry applications. In the infrared spectroscopy field, where identifying functional groups in unknown compounds poses a significant challenge, there is a growing need for innovative approaches to streamline and enhance analysis processes. This study introduces a transformative approach leveraging a DL methodology based on transformer attention models. With a data set containing approximately 8677 spectra, our model utilizes self-attention mechanisms to capture complex spectral features and precisely predict 17 functional groups, outperforming conventional architectures in both functional group prediction accuracy and compound-level precision. The success of our approach underscores the potential of transformer-based methodologies in enhancing spectral analysis techniques.

Hydroxyapatite: A journey from biomaterials to advanced functional materials.

Hydroxyapatite (HAp), a well-known biomaterial, has witnessed a remarkable evolution over the years, transforming from a simple biocompatible substance to an advanced functional material with a wide range of applications. This abstract provides an overview of the significant advancements in the field of HAp and its journey towards becoming a multifunctional material. Initially recognized for its exceptional biocompatibility and bioactivity, HAp gained prominence in the field of bone tissue engineering and dental applications. Its ability to integrate with surrounding tissues, promote cellular adhesion, and facilitate osseointegration made it an ideal candidate for various biomedical implants and coatings. As the understanding of HAp grew, researchers explored its potential beyond traditional biomaterial applications. With advances in material synthesis and engineering, HAp began to exhibit unique properties that extended its utility to other disciplines. Researchers successfully tailored the composition, morphology, and surface characteristics of HAp, leading to enhanced mechanical strength, controlled drug release capabilities, and improved biodegradability. These modifications enabled the utilization of HAp in drug delivery systems, biosensors, tissue engineering scaffolds, and regenerative medicine applications. Moreover, the exceptional biomineralization properties of HAp allowed for the incorporation of functional ions and molecules during synthesis, leading to the development of bioactive coatings and composites with specific therapeutic functionalities. These functionalized HAp materials have demonstrated promising results in antimicrobial coatings, controlled release systems for growth factors and therapeutic agents, and even as catalysts in chemical reactions. In recent years, HAp nanoparticles and nanostructured materials have emerged as a focal point of research due to their unique physicochemical properties and potential for targeted drug delivery, imaging, and theranostic applications. The ability to manipulate the size, shape, and surface chemistry of HAp at the nanoscale has paved the way for innovative approaches in personalized medicine and regenerative therapies. This abstract highlights the exceptional evolution of HAp, from a traditional biomaterial to an advanced functional material. The exploration of novel synthesis methods, surface modifications, and nanoengineering techniques has expanded the horizon of HAp applications, enabling its integration into diverse fields ranging from biomedicine to catalysis. Additionally, this manuscript discusses the emerging prospects of HAp-based materials in photocatalysis, sensing, and energy storage, showcasing its potential as an advanced functional material beyond the realm of biomedical applications. As research in this field progresses, the future holds tremendous potential for HAp-based materials to revolutionize medical treatments and contribute to the advancement of science and technology.

Yb-Gd Codoped Hydroxyapatite as a Potential Contrast Agent for Tumor-Targeted Biomedical Applications.

Recently, various nanomaterials based on hydroxyapatite (HAp) have been developed for bioimaging applications. In particular, HAp doped with rare-earth elements has attracted significant attention, owing to its enhanced bioactivity and imaging properties. In this study, the wet precipitation method was used to synthesize HAp codoped with Yb and Gd. The synthesized Ybx-Gdx-HAp nanoparticles (NPs) were characterized via various techniques to analyze the crystal phase, functional groups, thermal characteristics, and particularly, the larger surface area. The IR783 fluorescence dye and a folic acid (FA) receptor were conjugated with the synthesized Ybx-Gdx-HAp NPs to develop an effective imaging contrast agent. The developed FA/IR783/Yb-Gd-HAp nanomaterial exhibited improved contrast, sensitivity, and tumor-specific properties, as demonstrated by using the customized LUX 4.0 fluorescence imaging system. An in vitro cytotoxicity study was performed to verify the biocompatibility of the synthesized NPs using MTT assay and fluorescence staining. Photodynamic therapy (PDT) was also applied to determine the photosensitizer properties of the synthesized Ybx-Gdx-HAp NPs. Further, reactive oxygen species generation was confirmed by Prussian blue decay and a 2',7'-dichlorofluorescin diacetate study. Moreover, MDA-MB-231 breast cancer cells were used to evaluate the efficiency of Ybx-Gdx-HAp NP-supported PDT.

Biodegradable manganese-doped hydroxyapatite antitumor adjuvant as a promising photo-therapeutic for cancer treatment.

The efficiency of a cancer therapy agent depends on its ability to eliminate tumors without endangering neighboring healthy tissues. In this present study, a novel multifunctional property enriched nanostructured system was synthesized on manganese-doped hydroxyapatite (Mn-HAp) conjugated with counter folic acid (FA) IR-783 fluorescence dye. The tailored synthesis of nano rod-shaped Mn-HAp nanoparticles with high surface area allows to conjugate FA/IR-783 dye which enhanced retention time during in vivo circulation. The drug-free Photothermal Photodynamic therapy mediated cancer treatment permits the prevention of collateral damages to non-cancerous cells. The safe HAp biomaterial matrix allows a large number of molecules on its surface due to its active different charge moieties (Ca2+/PO4 3-) without any recurrence toxicity. The doped Mn allows releasing of Mn2+ ions which triggered the production of toxic hydroxyl radicals (•OH) via Fenton or Fenton-like reactions to decompose H2O2 in the tumor sites. Herein, IR-783 and FA were selected for targeted fluorescence imaging-guided photothermal therapy. 6The PTT performance of synthesized nanostructured system shows enhanced potential with ∼60°C temperature elevation with 0.75 W∙cm-2 power irradiated within 7 min of treatment. PDT activity was also observed initially with Methylene Blue (MB) as a targeted material which shows a drastic degradation of MB and further in vitro studies with MDA-MB-231 breast cancer cell line show cytotoxicity due to the generated reactive oxygen species (ROS) effect. FA/IR-783 conjugated Mn-HAp nanoparticles (2.0 mol% Mn-HAp/FA-IR-783) show significant tumor-specific targeting and treatment efficiency while intravenously injected in (tail vain) BALB/c nude mice model without any recurrence. The synthesized nanostructured system had ample scope to be a promising Photo-Therapeutic agent for cancer treatment.

Computational analysis of drug free silver triangular nanoprism theranostic probe plasmonic behavior for in-situ tumor imaging and photothermal therapy.

INTRODUCTION: The advanced features of plasmonic nanomaterials enable initial high accuracy detection with different therapeutic intervention. Computational simulations could estimate the plasmonic heat generation with a high accuracy and could be reliably compared to experimental results. This proposed combined theoretical-experimental strategy may help researchers to better understand other nanoparticles in terms of plasmonic efficiency and usability for future nano-theranostic research. OBJECTIVES: To develop innovative computationally-driven approach to quantify any plasmonic nanoparticles photothermal efficiency and effects before their use as therapeutic agents. METHODS: This report introduces drug free plasmonic silver triangular nanoprisms coated with polyvinyl alcohol biopolymer (PVA-SNT), for in vivo photoacoustic imaging (PAI) guided photothermal treatment (PTT) of triple-negative breast cancer mouse models. The synthesized PVA-SNT nanoparticles were characterized and a computational electrodynamic analysis was performed to evaluate and predict the optical and plasmonic photothermal properties. The in vitro biocompatibility and in vivo tumor abalation study was performed with MDA-MB-231 human breast cancer cell line and in nude mice model. RESULTS: The drug free 140 µg∙mL-1 PVA-SNT nanoparticles with 1.0 W∙cm-2 laser irradiation for 7 min proved to be an effective and optimized theranostic approach in terms of PAI guided triple negative breast cancer treatment. The PVA-SNT nanoparticles exhibits excellent biosafety, photostability, and strong efficiency as PAI contrast agent to visualize tumors. Histological analysis and fluorescence-assisted cell shorter assay results post-treatment apoptotic cells, more importantly, it shows substantial damage to in vivo tumor tissues, killing almost all affected cells, with no recurrence. CONCLUSION: This is a first complete study on computational simulations to estimate the plasmonic heat generation followed by drug free plasmonic PAI guided PTT for cancer treatment. This computationally-driven theranostic approach demonstrates an innovative thought regarding the nanoparticles shape, size, concentration, and composition which could be useful for the prediction of photothermal heat generation in precise nanomedicine applications.

Fluorescence conjugated nanostructured cobalt-doped hydroxyapatite platform for imaging-guided drug delivery application.

Multifunctional nanomaterials developed from hydroxyapatite (HAp) with enhanced biological characteristics have recently attracted attention in the biomedical field. The goal of this study is to investigate the potential applications of cobalt-doped HAp (Co-HAp) in the biomedical imaging and therapeutic applications. The co-precipitation approach was used to substitute different molar concentrations of Ca2+ ions with cobalt (Co2+) in HAp structure. The synthesized Co-HAp nanoparticles were studied using various sophisticated techniques to verify the success rate of the doping method. The specific crystal structure, functional groups, size, morphology, photoluminescence property, and thermal stability of the Co-HAp nanoparticles were analyzed based on the characterization results. The computational modelling of doped and undoped HAp reveals the difference in crystal structure parameters. The cytotoxicity study (MTT assay and AO/PI/Hoechst fluorescence staining) reveals the non-toxic characteristics of Co-HAp nanoparticles on MDA-MB-231 breast cancer cell lines. The DOX was loaded onto Co-HAp, showing the maximum drug loading capacity for 2.0 mol% Co-HAp. Drug release was estimated in five different pH environments with various time intervals over 72 h. Furthermore, 2.0 mol% Co-HAp shows excellent fluorescence sensitivity with FITC-conjugated MDA-MB-231 cell lines. These results suggest that cobalt improved the fluorescence intensity of FITC-labeled HAp nanoparticles. This work highlights the promising application of Co-HAp nanoparticles with significant enhanced fluorescence activity for imaging-guided drug delivery system.

Fluorescence/photoacoustic imaging-guided nanomaterials for highly efficient cancer theragnostic agent.

Imaging modalities combined with a multimodal nanocomposite contrast agent hold great potential for significant contributions in the biomedical field. Among modern imaging techniques, photoacoustic (PA) and fluorescence (FL) imaging gained much attention due to their non-invasive feature and the mutually supportive characteristic in terms of spatial resolution, penetration depth, imaging sensitivity, and speed. In this present study, we synthesized IR783 conjugated chitosan-polypyrrole nanocomposites (IR-CS-PPy NCs) as a theragnostic agent used for FL/PA dual-modal imaging. A customized FL and photoacoustic imaging system was constructed to perform required imaging experiments and create high-contrast images. The proposed nanocomposites were confirmed to have great biosafety, essentially a near-infrared (NIR) absorbance property with enhanced photostability. The in vitro photothermal results indicate the high-efficiency MDA-MB-231 breast cancer cell ablation ability of IR-CS-PPy NCs under 808 nm NIR laser irradiation. The in vivo PTT study revealed the complete destruction of the tumor tissues with IR-CS-PPy NCs without further recurrence. The in vitro and in vivo results suggest that the demonstrated nanocomposites, together with the proposed imaging systems could be an effective theragnostic agent for imaging-guided cancer treatment.

Anti-EGFR antibody conjugated thiol chitosan-layered gold nanoshells for dual-modal imaging-guided cancer combination therapy.

Developing a novel multifunctional theranostic agent for cancer combination therapy has attracted tremendous attention in recent years. In this report, we designed and developed a new multifunctional nanocarrier based on anti-epidermal growth factor receptor antibody-conjugated and paclitaxel loaded-thiol chitosan-layered gold nanoshells (anti-EGFR-PTX-TCS-GNSs) as a theranostic agent for the first time used for fluorescence/photoacoustic dual-modal imaging-guided chemophotothermal synergistic therapy. The resulting anti-EGFR-PTX-TCS-GNSs showed excellent biosafety, biocompatibility, broad near-infrared (NIR) absorbance, photostability, fast and laser irradiation-controllable drug release, and higher targeting efficiency for efficient chemophotothermal combination therapy of cancer under the guidance of photoacoustic imaging (PAI). The combination therapy was investigated in vitro and in vivo, displaying a powerful anticancer efficiency. More importantly, an in vivo experiment of anti-EGFR-PTX-TCS-GNSs with laser irradiation showed heavy damage to the tumor tissue, killing the tumor cells almost completely. Anti-EGFR-PTX-TCS-GNSs also showed a powerful capacity to visualize tumors, and therefore it is considered a new PAI contrast agent for subsequent therapy. Histological analysis and TUNEL assay further showed much more apoptotic cells, confirming the value of anti-EGFR-PTX-TCS-GNSs. Our results provide a new concept and a promising strategy to develop a novel multifunctional nanotheranostic agent for future clinical applications in diagnosis and therapy.