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Recent Research of Nanomaterials in Molecular Science: 2nd Edition

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Nanoscience".

Deadline for manuscript submissions: closed (20 February 2026) | Viewed by 9886

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Prof. Dr. Giovanna Iezzi

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Department of Medical, Oral and Biotechnological Sciences, University of Chieti-Pescara, Chieti, Italy
Interests: biomaterials; bone regeneration; bioengineering; biomedical engineering
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue aims to delve into the functional properties and applications of nanomaterials in medical research, particularly their applications in molecular, cellular, and biological studies. Nanomaterials, due to their size and unique physical and chemical properties, have opened up new possibilities for medical applications, including drug delivery, imaging, and cancer therapy. This Special Issue contains articles describing various types of nanomaterials and their functional properties, such as their ability to pass through cell membranes, target specific cell types, and modulate gene expression.

Additionally, the use of nanomaterials in molecular diagnostics and monitoring has received extensive attention in recent years. Nanoparticles can be designed and synthesized to detect biomolecules, including nucleic acids and proteins, and to provide information on disease progression at the molecular level.

Furthermore, nanomaterials have great potential in cellular engineering and regeneration. They can be employed to stimulate cell growth, modulate cell behavior, and promote cellular regeneration, which can provide new methods for tissue engineering and regenerative medicine. This Special Issue also aims to highlight the challenges associated with the use of nanomaterials in medical research, such as potential toxicity and environmental impact, and emphasizes the need for continued efforts to optimize the functionality and safety of nanomaterials. Overall, we hope that this Special Issue will show how nanomaterials are revolutionizing medical research and providing new strategies for understanding and treating diseases at the molecular and cellular levels.

Potential topics of interest for this Special Issue include the following:

Study of kinetic models of nanomaterials;
Synthesis and characterization of nanoparticles;
Development of nanocarriers for drug release;
Nanoparticle-based targeted drug delivery to cancer cells;
Functionalized nanomaterials for targeted gene therapy;
Nanomaterials for cellular imaging and tracking;
Nanoparticle-mediated RNA delivery for cellular reprogramming;
Nanoscale drug release systems for optimized therapeutic outcomes;
Real-time monitoring of cellular dynamics using nanosensors;
3D-printed nanomaterial scaffolds for tissue engineering;
Multimodal imaging using nanomaterials for integrated cellular analysis;
Developing biocompatible nanomaterials for biological applications;
Assessing the immunogenicity of nanomaterial-based therapies.

We welcome the submission of original articles, reviews, and communications by experts in this field. This Special Issue is supervised by Prof. Giovanna Iezzi, who is assisted by our Topical Advisory Panel Members—Dr. Emira D’Amico and Dr. Tania Vanessa Pierfelice (University of Chieti-Pescara).

Volume I of the Special Issue: “Recent Research of Nanomaterials in Molecular Science”

Prof. Dr. Giovanna Iezzi
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

nanomaterials
medical research
synthesis and characterization
molecular formula
molecular dynamics
molecular imaging
cell signaling
cellular metabolism
tissue regeneration
biocompatibility
molecular biology
nanomedicine
functional nanomaterials
drug and gene delivery
tissue engineering
cancer therapy

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Related Special Issues

Recent Research of Nanomaterials in Molecular Science: 3rd Edition in International Journal of Molecular Sciences (1 article)
Recent Research of Nanomaterials in Molecular Science in International Journal of Molecular Sciences (19 articles)

Published Papers (8 papers)

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Research

19 pages, 5358 KB

Open AccessArticle

Influence of Coal Petrology Characteristics on the Organic Matter Adsorption Properties: A Molecular Simulation Perspective

by Qingfeng Lu, Wenfeng Wang, Penghui Bo, Bo Zhu and Fengjun Shao

Int. J. Mol. Sci. 2026, 27(3), 1385; https://doi.org/10.3390/ijms27031385 - 30 Jan 2026

Viewed by 381

Abstract

The interaction between small organic molecules and coal macerals plays a critical role in regulating fluid retention and transport in coal-related energy and environmental systems. However, the microscopic mechanisms governing adsorption selectivity and interfacial dynamics on different maceral surfaces remain insufficiently understood. In this study, molecular dynamics simulations were employed to investigate the adsorption and desorption behaviors of toluene (TOL) and tetrahydrofuran-2-ol (FUR) on inertinite (INE) and vitrinite (VIT) surfaces at the molecular level. Time-dependent variations in adsorption number, residence time, molecular mobility, interaction energies, and hydrogen-bond characteristics were systematically analyzed. The results reveal strong maceral- and molecule-dependent adsorption preferences. TOL exhibits the most stable adsorption on the INE surface, characterized by rapid surface accumulation, minimal desorption, and a long residence time of 0.43547 ns, which is mainly driven by strong van der Waals interactions and aromatic stacking effects. In contrast, TOL adsorption on VIT is highly dynamic, with frequent desorption events and a markedly reduced residence time of 0.1077 ns. FUR shows relatively weaker and more reversible adsorption on INE, accompanied by enhanced molecular mobility and a shorter residence time of 0.31354 ns. Notably, FUR demonstrates stronger surface retention on VIT, with an extended residence time of 0.34439 ns, which can be attributed to increased electrostatic contributions and intermittent hydrogen bonding. Hydrogen-bond analysis indicates that FUR forms longer-lived hydrogen bonds with VIT (22.05 ps) than with INE (17.86 ps), providing additional stabilization at the interface. These findings elucidate the distinct adsorption mechanisms of aromatic and polar molecules on heterogeneous coal macerals and offer molecular-scale insights into organic matter–coal interfacial processes relevant to energy extraction and subsurface transport. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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35 pages, 7341 KB

Open AccessArticle

Assessment of Phenolic and Indolic Compounds Removal from Aqueous Media Using Lignocellulose-Derived Surface-Modified Nanoporous Carbon Adsorbents: A Comparative Study

by Jakpar Jandosov, Dmitriy Chenchik, Alzhan Baimenov, Joaquin Silvestre-Albero, Maria Bernardo, Seitkhan Azat, Yerlan Doszhanov, Aitugan Sabitov, Rosa Busquets, Carol Howell, Sergey Mikhalovsky and Zulkhair Mansurov

Int. J. Mol. Sci. 2026, 27(2), 804; https://doi.org/10.3390/ijms27020804 - 13 Jan 2026

Cited by 1 | Viewed by 711

Abstract

P-cresol, indole and indole-3-acetic acid (IAA) are catabolites of amino acids, formed by the gut microbiome. Most of these aromatic hydrocarbon derivatives are excreted by the colon before reentering the body to form “exogenous” protein-bound uremic toxins (PBUTs), which aggravate chronic kidney disease (CKD). Removal efficiencies of these PBUT precursors from model phosphate-buffered saline solutions by three different surface-modified nanoporous carbon adsorbents (PCs) were studied. PCs were produced by physicochemical and/or acid base activation of carbonized rice husk waste. Removal rates achieved values of 32–96% within a 3 h contact time. High micro/mesoporosity and surface chemistry of the N- and P-doped biochars were established by N₂ adsorption studies, SEM/EDS analysis, XPS and FT-IR-spectroscopy. The ammoxidized PC-N1 had the highest adsorption capacity (1.97 mmol/g for IAA, 2.43 mmol/g for p-cresol and 2.42 mmol/g for indole), followed by “urea-nitrified” PC-N2, whilst the phosphorylated PC-P demonstrated the lowest adsorption capacity for these solutes. These results do not correlate with the total pore volume values for PC-N2 (0.91 cm³/g) < PC-P (1.56 cm³/g) < PC-N1 (1.84 cm³/g), suggesting that other parameters such as the micropore volume (PC-N1 > PC-N2 > PC-P) and the interaction of surface chemical functional groups with the solutes play key roles in the adsorption mechanism. N-doped PC-N1 and PC-N2 have basic functional groups with higher affinity with acidic IAA and p-cresol. The ion-exchange mechanism of phenolic and indolic compound chemisorption by nanoporous carbon adsorbents, modified with surface N- and P-containing functional groups, has been proposed. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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23 pages, 5357 KB

Open AccessArticle

Cellulose-Encapsulated Magnetite Nanoparticles for Spiking of Tumor Cells Positive for the Membrane-Bound Hsp70

by Anastasia Dmitrieva, Vyacheslav Ryzhov, Yaroslav Marchenko, Vladimir Deriglazov, Boris Nikolaev, Lyudmila Yakovleva, Oleg Smirnov, Vasiliy Matveev, Natalia Yudintceva, Anastasiia Spitsyna, Elena Varfolomeeva, Stephanie E. Combs, Andrey L. Konevega and Maxim Shevtsov

Int. J. Mol. Sci. 2026, 27(1), 150; https://doi.org/10.3390/ijms27010150 - 23 Dec 2025

Viewed by 785

Abstract

The development of highly sensitive approaches for detecting tumor cells in biological samples remains a critical challenge in laboratory and clinical oncology. In this study, we investigated the structural and magnetic properties of iron oxide nanoparticles incorporated into cellulose microspheres of two size ranges (~100 and ~700 μm) and evaluated their potential for targeted tumor cell isolation. In the smaller microspheres, magnetite-based magnetic nanoparticles (MNPs) were synthesized in situ via co-precipitation, whereas pre-synthesized MNPs were embedded into the larger microspheres. The geometrical characteristics of the resulting magnetic cellulose microspheres (MSCMNs) were assessed by confocal microscopy. Transmission electron microscopy and X-ray diffraction analyses revealed an average magnetic core size of approximately 17 nm. Magnetic properties of the MNPs within MSCMNs were characterized using a highly sensitive nonlinear magnetic response technique, and their dynamic parameters were derived using a formalism based on the stochastic Hilbert–Landau–Lifshitz equation. To evaluate their applicability in cancer diagnostics and treatment monitoring, the MSCMNs were functionalized with a TKD peptide that selectively binds membrane-associated Hsp70 (mHsp70), yielding TKD@MSCMNs. Magnetic separation enabled the isolation of tumor cells from biological fluids. The specificity of TKD-mediated binding was confirmed using Flamma648-labeled Hsp70 and compared with control alloferone-conjugated microspheres (All@MSCMNs). The ability of TKD@MSCMNs to selectively extract mHsp70-positive tumor cells was validated using C6 glioma cells and mHsp70-negative FetMSCs controls. Following co-incubation, the extraction efficiency for C6 cells was 28 ± 14%, significantly higher than that for FetMSC (7 ± 7%, p < 0.05). These findings highlight the potential of TKD-functionalized magnetic cellulose microspheres as a sensitive platform for tumor cell detection and isolation. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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15 pages, 2069 KB

Open AccessArticle

Chemically Anchored Diamond with H3 Centers for Ratiometric Measurement of Isolated Mitochondria Temperature

by Alexey M. Romshin, Alexey G. Kruglov, Anna B. Nikiforova, Alexander A. Zhivopistsev, Rustem H. Bagramov, Vitaly I. Korepanov, Dmitrii G. Pasternak, Yuri M. Shlyapnikov, Timur M. Valitov, Vladimir P. Filonenko and Igor I. Vlasov

Int. J. Mol. Sci. 2025, 26(23), 11395; https://doi.org/10.3390/ijms262311395 - 25 Nov 2025

Viewed by 917

Abstract

Precise measurement of mitochondrial temperature at different metabolic states remains one of the key challenges in cellular biophysics due to the lack of thermometers that combine nanoscale sensitivity with stable thermal contact with the organelle. Here, we present a hybrid sensing platform based on chemically functionalized diamond microparticles containing H3 luminescent centers, covalently bound to the outer membrane of isolated rat liver mitochondria. Surface activation via oxidation and EDC/HOBt chemistry provides a robust and reproducible thermal link between the thermometric probe and the organelle, minimizing heat dissipation through the surrounding medium. The local temperature is monitored ratiometrically from the emission ratio of H3 centers at 515–525 nm and 585–610 nm, showing a linear dependence on temperature with a relative sensitivity of 1.15%

\cdot

°C⁻¹ in aqueous environments. Upon the uncoupling of oxidative phosphorylation and the inhibition of electron transport, the diamond thermometers reproducibly recorded the local thermal changes in the range of 0.5–10 °C, depending on the degree of coverage by anchored mitochondria. The observed response reflects efficient local heat confinement within the diamond–mitochondrion assembly, suggesting that structural organization and thermal insulation at the subcellular level are critical modulators of mitochondrial thermogenesis. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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17 pages, 3972 KB

Open AccessArticle

Dose-Dependent Effects of ZnO Nanoparticles Towards the Microalgae Lobosphaera: Compensation of Salt Stress at Low Concentration and Toxicity at High Concentrations

by Olga V. Zakharova, Inna A. Vasyukova, Svetlana P. Chebotaryova, Elina Yu. Koiava, Svetlana S. Razlivalova, Grigory V. Grigoriev, Petr A. Baranchikov and Alexander A. Gusev

Int. J. Mol. Sci. 2025, 26(19), 9455; https://doi.org/10.3390/ijms26199455 - 27 Sep 2025

Cited by 2 | Viewed by 1247

Abstract

This study investigated the concentration-dependent effects of zinc oxide nanoparticles (ZnO NPs, 30–70 nm) on the freshwater microalga Lobosphaera sp. under different salinity conditions (0–4 g L⁻¹ NaCl). ZnO NPs demonstrated dual effects: low concentration (0.75 mg L⁻¹) enhanced growth and alleviated salt stress, while higher concentrations (7.5–75 mg L⁻¹) caused significant growth inhibition (up to 52%) and induced oxidative stress. Salinity did not significantly affect NPs aggregation patterns, and neither salinity nor aggregation degree influenced toxicity outcomes. NPs concentration plays a dominant role of toxicological effects. Dose-dependent increases in catalase activity and ROS-positive cells confirmed NPs-induced oxidative stress. Crucially, zinc bioaccumulation correlated with NPs concentration but dissociated from dissolved Zn²⁺ release, demonstrating particle-driven toxicity. Our findings challenge the ion-release paradigm and highlight the potential of low-dose ZnO nanoparticles as effective stress-protectors in algal biotechnology, offering new strategies for enhancing microalgal resilience under environmental stress. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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13 pages, 2663 KB

Open AccessArticle

Solvent Performance Evaluation of Heavy Oil in Coal–Oil Co-Liquefaction

by Guanghua Yang, Juan Ma, Caitao Chen, Tingting Cui, Yingluo He and Ting Liu

Int. J. Mol. Sci. 2025, 26(13), 6048; https://doi.org/10.3390/ijms26136048 - 24 Jun 2025

Cited by 1 | Viewed by 945

Abstract

In this study, we investigated the solvent performance of six heavy oils from Xinjiang, China, for coal–oil co-liquefaction (COCL). Autoclave experiments revealed that shale oil vacuum residue (SOVR) provided the best liquefaction performance. The oils were characterized using FT-IR, ¹³C-NMR, ¹H-NMR, and column chromatography, which revealed that they were mainly composed of aliphatic compounds, with minor aromatic and substituted aromatic compounds. The pyrolytic degradation quality indices (PDQIs), solubility parameter (δ_C), and polycyclic aromatic hydrocarbon content (H_A2 + H_A3) were calculated and correlated with liquefaction performance. The results showed a strong linear relationship between H_A2 + H_A3 and oil yield (R² = 0.90), and the aromatic content (AR) was also positively related to oil yield. This study suggests that AR content and H_A2 + H_A3 are effective indicators for evaluating the solvent performance of heavy oils in COCL. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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19 pages, 6541 KB

Open AccessArticle

Hydrochar from Carbon Quantum Dots (CQDs) Synthesis for Photocatalytic and Decontamination Applications in Presence of TiO₂

by Daniel López, Karol Zapata, Lilian D. Ramírez-Valencia, Esther Bailón-García, Francisco Carrasco-Marín, Agustín F. Pérez-Cadenas, Camilo A. Franco and Farid B. Cortés

Int. J. Mol. Sci. 2025, 26(10), 4958; https://doi.org/10.3390/ijms26104958 - 21 May 2025

Cited by 6 | Viewed by 2590

Abstract

This research aimed to co-produce CQDs and hydrochar from natural sources to improve the photocatalytic properties of TiO₂. Juice extract from Citrus lemon fruits from south-eastern Spain was used as the carbon precursor. The synthesis strategy of the CQDs and hydrochar (Hc) was divided into different stages aimed at figuring out the role of the temperature (180, 220, 250 °C), the addition of TiO₂ nanoparticles, and the presence of N-/P-donor compounds (ethylenediamine and orto-phosphoric acid) in the photocatalytic properties of final composites. The results revealed that at 250 °C, using agro-carbon materials as Hc, and the addition of N-donor compounds, improved the photocatalytic activity and photodegradation rate of TiO₂ over methyl orange (MO) under blue light by 1000% and 2700%, respectively, with the parallel reduction of TiO₂ bandgap from 3.5 eV (Uv light) to 3.00 eV (visible light). These results are related to the ability of the carbon materials (electronegative) to enhance the formation of a Ti³⁺-active state. This study provides a landscape for a one-step method for the production of agro-carbon/TiO₂ photocatalysts with high activity under visible light as an efficient and sustainable strategy for applications such as energy generation and water purification under sunlight. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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23 pages, 5205 KB

Open AccessArticle

Femtosecond Laser-Engineered β-TCP Scaffolds: A Comparative Study of Green-Synthesized AgNPs vs. Ion Doping Against S. aureus for Bone Regeneration

by Marco Oliveira, Liliya Angelova, Georgi Avdeev, Liliana Grenho, Maria Helena Fernandes and Albena Daskalova

Int. J. Mol. Sci. 2025, 26(10), 4888; https://doi.org/10.3390/ijms26104888 - 20 May 2025

Viewed by 1411

Abstract

Implant-associated infections, particularly those linked to Staphylococcus aureus (S. aureus), continue to compromise the clinical success of β-tricalcium phosphate (β-TCP) implants despite their excellent biocompatibility and osteoconductivity. This investigation aims to tackle these challenges by integrating femtosecond (fs)-laser surface processing with two complementary strategies: ion doping and functionalization with green-synthesized silver nanoparticles (AgNPs). AgNPs were produced via fs-laser photoreduction using green tea leaf extract (GTLE), noted for its anti-inflammatory and antioxidant properties. Fs-laser processing was applied to modify β-TCP scaffolds by systematically varying scanning velocities, fluences, and patterns. Lower scanning velocities generated organized nanostructures with enhanced roughness and wettability, as confirmed by scanning electron microscopy (SEM), optical profilometry, and contact angle measurements, whereas higher laser energies induced significant phase transitions between hydroxyapatite (HA) and α-tricalcium phosphate (α-TCP), as revealed by X-ray diffraction (XRD). AgNP-functionalized scaffolds demonstrated markedly superior antibacterial activity against S. aureus compared to the ion-doped variants, attributed to the synergistic interplay of nanostructure-mediated surface disruption and AgNP-induced bactericidal mechanisms. Although ion-doped scaffolds exhibited limited direct antibacterial effects, they showed concentration-dependent activity in indirect assays, likely due to controlled ion release. Both strategies promoted osteogenic differentiation of human bone marrow mesenchymal stem cells (hBM-MSCs) under defined conditions, albeit with transient cytotoxicity at higher fluences and excessive ion doping. Overall, this approach holds promise for markedly improving antibacterial efficacy and osteogenic compatibility, potentially transforming bone regeneration therapies. Full article

(This article belongs to the Special Issue Recent Research of Nanomaterials in Molecular Science: 2nd Edition)

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