jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ana Ambrož | Albert Schnieders | Claus Hélix‐Nielsen | Armin Gölzhäuser | Irena Petrinić
Source: Nanoscale (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Advances in carbon nanomembranes for separation: from free-standing films to composite structures This work reviews the development and application potential of carbon nanomembranes (CNMs) especially for separation purposes, starting from self-assembled monolayers (SAMs) as a representative pre-stage of CNMs to their evolution into composite membranes. SAMs form spontaneously on surfaces through intrinsic chemical functionalities, providing the basis for advanced 2-dimensional materials. The transition from SAMs to CNMs involves electron irradiation-induced crosslinking, producing robust, free-standing molecular thin sheets with high resistance to wet etching and customizable functionalities. To enhance mechanical robustness, ease of handling, and scalability, CNM-composite membranes are fabricated by combining CNMs directly with porous support materials like track-etched polyethylene terephthalate (TE-PET) paving the way for future industrial applications. Materials science ; Composite number ; Membrane ; Monolayer ; Porosity ; Nanotechnology ; Aerogel ; Polyethylene terephthalate ; Composite material ; Chemistry Graphene research and applications ; Advanced Sensor and Energy Harvesting Materials ; Molecular Junctions and Nanostructures
Authors: Zinah Hilal Khaleel | Young Hyun No | Nam Hyeong Kim | Do Hyun Bae | Yibing Wu | Suhyeon Kim | Hojae Choi | Da Eun Lee | Se Yun Jeong | Yoon‐Joo Ko | Seong‐Gi Kim | Minah Suh | Jin‐Chul Kim | William F. DeGrado | Ki Hyun Kim | Yong Ho Kim
Source: Proceedings of the National Academy of Sciences (article, 2025-01-30)
Field: Materials Science — Materials Chemistry

Design of a light and Ca <sup>2+</sup> switchable organic–peptide hybrid The design of organic-peptide hybrids has the potential to combine our vast knowledge of protein design with small molecule engineering to create hybrid structures with complex functions. Here, we describe the computational design of a photoswitchable Ca<sup>2+</sup>-binding organic-peptide hybrid. The designed molecule, designated Ca<sup>2+</sup>-binding switch (CaBS), combines an EF-hand motif from classical Ca<sup>2+</sup>-binding proteins such as calmodulin with a photoswitchable group that can be reversibly isomerized between a spiropyran (SP) and merocyanine (MC) state in response to different wavelengths of light. The MC/SP group acts both as a photoswitch as well as an optical sensor of Ca<sup>2+</sup> binding. Photoconversion of the SP to the corresponding MC unmasks an acidic phenol, which CaBS uses as an integral part of both its Ca<sup>2+</sup>-binding site as well as its tertiary and quaternary structure. By design, the SP state of CaBS is monomeric, while the Ca<sup>2+</sup>-bound form of the MC state is an obligate dimer, with two Ca<sup>2+</sup>-binding sites formed at the interface of a domain-swapped dimer. Thus, light and Ca<sup>2+</sup> were expected to serve as an "AND gate" that powers a change in backbone structure/dynamics, oligomerization state, and fluorescence properties of the designed molecule. CaBS was designed using Rosetta and molecular dynamics simulations, and experimentally characterized by nuclear magnetic resonance, isothermal titration calorimetry, and optical titrations. These data illustrate the potential of combining small molecule engineering with de novo protein design to develop sensors whose conformation, association state, and optical properties respond to multiple environmental cues. Photoswitch ; Merocyanine ; Spiropyran ; Chemistry ; Dimer ; Molecule ; Isothermal titration calorimetry ; Photochromism ; Crystallography ; Rational design ; Calmodulin ; Peptide ; Dark state ; Photochemistry ; Materials science ; Physics ; Nanotechnology ; Physical chemistry ; Calcium Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Advanced biosensing and bioanalysis techniques
Authors: Aswathy Chandran | S. Sreekumar | Keerthi Sugathan J | B. Dahlb ck
Source: International Journal of Pharmaceutical Sciences and Drug Research (article, 2025-03-30)
Field: Materials Science — Biomaterials

&lt;i&gt;In silico&lt;/i&gt; Evaluation of Phytochemicals from &lt;i&gt;Calotropis gigantea &lt;/i&gt;(L.) Dryand. for Multi-Target Inhibition of Cobra Venom Proteins Snake envenomation leads to about 125,000 deaths yearly in worldwide, with India accounting for almost 50,000 of these fatalities. Even as antivenoms remain the primary treatment, they have got limitations, prompting the exploration of phytochemicals from Calotropis gigantea as potential multi-target therapies against cobra venom toxins. Fourteen venom proteins, namely phospholipase A2 (PLA2), cobrotoxin, L-amino acid oxidase, acetylcholinesterase, cobramin A, cobramin B, cytotoxin 3, long neurotoxins 1 to 5, serine protease and proteolase were the selected targets. The 3D structures of those venom proteins were downloaded from Protein Data Bank and SWISS-MODEL. A complete of 164 phytochemicals from C. gigantea was docked using AutoDock Vina and PyRx 8.0 to assess their binding capability. Compounds with binding energies ≤ -6 kcal/mol have been selected as hits based on their multi-target activity. Subsequently, Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties and molecular interactions of these molecules had been analysed, with choice standards specializing in binding affinity and pharmacokinetics. Molecular dynamics simulations over 100 ns, completed the usage of GROMACS 2018.1, identified β-amyrin and lupeol as effective inhibitors of PLA2, acetylcholinesterase, and cobrotoxin. Lupeol exhibited greater constancy throughout simulations, at the same time as β-amyrin more suitable enzyme structure stabilization. Both compounds demonstrated good pharmacokinetics, though issues such as low solubility and potential cardiac dangers warrant further research. In silico ; Venom ; Cobra ; Biology ; Traditional medicine ; Chemistry ; Biochemistry ; Medicine ; Gene ; Computer science Phytochemistry and Bioactive Compounds
Authors: Mustapha Adamu | Muhammad F. Nadeem | Muhammad Hasnain | A. K. M. Atique Ullah | Tafoor Afzal | Na Fan | Yuanrong Bao | Fei Jiao
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Enhanced thermoelectric performance of PEDOT:PSS/SWCNT/PDDA three-component composite films Conducting polymer/carbon nanocomposites represent a promising class of materials for flexible thermoelectrics, offering advantages such as low cost, solution processability, and low thermal conductivity. However, their performance is limited by high interfacial contact resistance at carbon nanomaterial junctions, which impedes charge transport and reduces electrical conductivity. To overcome this challenge, we employ poly(diallyldimethylammonium chloride) (PDDA) as a multifunctional interfacial architect, strategically designed to electrostatically bridge PEDOT:PSS and SWCNTs. Its role extends beyond dispersion to actively modulating energy filtering, reducing tunnelling barriers, and templating a favorable morphological landscape for charge transport. These morphological improvements facilitate efficient electron transport by reducing inter-nanotube junction resistance. This reduction in resistance enhances electrical conductivity while the refined interfaces simultaneously boost the Seebeck coefficient through energy-filtering effects, leading to a synergistic improvement in the power factor. The composite films, fabricated <i>via</i> layer-by-layer spray coating and mild annealing (100 °C, 10 minutes), achieved a remarkable electrical conductivity of 771 ± 45 S cm<sup>-1</sup> and a Seebeck coefficient of 78 ± 9 µV K<sup>-1</sup> at 55% PDDA, yielding a high power factor of 472 ± 40 µW m<sup>-1</sup> K<sup>-2</sup>. This work demonstrates that rational interfacial molecular design, rather than complex multi-layer structuring, is the key to unlocking high thermoelectric performance in organic composites. Our study provides a mechanistic blueprint for interface engineering, paving the way for the scalable production of efficient and flexible energy harvesting devices. Thermoelectric effect ; Seebeck coefficient ; Thermoelectric materials ; Quantum tunnelling ; Composite number ; Contact resistance ; Thermal conductivity ; Annealing (glass) ; Nanocomposite Advanced Thermoelectric Materials and Devices ; Conducting polymers and applications ; Thermal properties of materials
Authors: Keiko Nishikawa | Takashi Ubukata
Source: Photochemical & Photobiological Sciences (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Turn-on type fluorescent photochromism of a diarylmaleimide-S,S,S′,S′-tetraoxide In recent years, fluorescence-switchable molecules have garnered significant attention as fluorescent dyes for super-resolution fluorescence microscopy, which is increasingly demanded in the field of biochemical imaging. Among such molecules, diarylethene-S,S,S',S'-tetraoxide derivatives have proven particularly promising due to their ability to achieve high contrast fluorescence switching. Diarylethenes incorporating perfluorocyclopentene as the ethene bridge have become the standard scaffold due to their excellent fatigue resistance and thermal stability. However, their inherently low polarity necessitates extensive functionalization with hydrophilic groups to render them suitable for use in aqueous environments, such as in fluorescent labeling for super-resolution fluorescence microscopy. To address this limitation, we designed a novel class of oxidized diarylmaleimide (DAM) derivative featuring a maleimide as the ethene moiety, offering increased polarity and synthetic flexibility. Specifically, DAM 1, composed of 2,4-dimethyl-5-phenylthiophene and N-methylmaleimide, and its oxidized counterpart DAM 2, bearing two S,S-dioxidized thiophene rings, were synthesized and characterized. DAM 1 exhibited reversible photochromism upon irradiation with 436-nm and 550-nm light, accompanied by weak turn-off fluorescence and a cyclization quantum yield that depended strongly on solvent polarity. In contrast, DAM 2 exhibited two types of photoisomerization, one-way and partial two-way, depending on the polarity of the solvent, and exhibited turn-on fluorescence behavior. These findings suggest that DAM-based systems can be promising alternatives to conventional perfluorocyclopentene-based diarylethenes for aqueous fluorescence imaging applications, due to their high polarity compared to them and tunable-photoresponsive properties. Fluorescence ; Photochromism ; Polarity (international relations) ; Quantum yield ; Aqueous solution ; Solvent polarity ; Thiophene ; Molecule Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Photodynamic Therapy Research Studies
Authors: Sajitha Seyath | D S | Sanjith. S Sanjith. S | P. R.
Source: International Journal of Pharmaceutical Research and Applications (article, 2025-04-01)
Field: Materials Science — Biomaterials

A Review on Drug Repurposing: A Functional Instrument for Contemporary Drug Delivery In pharmaceutical research, Drug repurposing, sometimes referred to as drug repositioning, is a strategic approach that finds novel therapeutic applications for already approved medications. The time, expense, and risk involved in traditional drug development are greatly decreased by using compounds that have already undergone thorough safety and pharmacokinetic analyses. Due to its potential to address unmet medical needs, particularly in rare, neglected, and emerging diseases, repurposing has gained momentum. Big data analytics, artificial intelligence, and computational biology advancements have made it possible to screen drug libraries systematically in order to find new indications. Drug repurposing has potential, but it also has drawbacks, including restrictions on intellectual property, legal restrictions, and the requirement for thorough clinical validation. However, it continues to be an effective tool for increasing therapeutic options and speeding up drug discovery Drug ; Drug repositioning ; Repurposing ; Drug delivery ; Medicine ; Pharmacology ; Nanotechnology ; Engineering ; Materials science Nanoparticle-Based Drug Delivery ; Drug Solubulity and Delivery Systems ; Cancer Research and Treatment
Authors: Mabel Moreno | Sindy Devis | Luís Velásquez | Miryam Arredondo | Davide Mariotti | Ruairi McGlynn | Hugo Sanchez‐Ruderisch | Raúl Quijada | G. González | Yusser Olguín | Paula Solar | Angélica G. Zacarías | E. K. U. Gross
Source: Journal of Materials Science (article, 2025-10-25)
Field: Materials Science — Biomaterials

Zn and Al vapour-phase metalation of polyamide-6 via ALD: structural, functional, and biomedical insights Abstract This study reports the effect of diethylzinc (DEZ) and trimethylaluminium (TMA) functionalization on polyamide-6 (PA6) films using the vapour-phase metalation (VPM) process within an atomic layer deposition (ALD) chamber. The resulting zinc- and aluminium-functionalized films are referred to henceforth as PA6-Zn and PA6-Al, respectively. Biocompatibility was preliminarily assessed via C2C12 cytotoxicity testing. Reaction mechanisms were examined using density functional theory, electrostatic potential maps, Mulliken charge distribution, and X-ray photoelectron spectroscopy, revealing interactions between metal precursors and PA6 amide groups. DFT confirmed α-PA6 as the dominant structure and identified reactive sites influencing functionalization pathways. Structural and morphological changes were analysed via environmental scanning electron microscopy and X-ray diffraction. ESEM showed Zn-functionalized PA6 forming strand-like structures, while Al-functionalized PA6 developed pore-like cavities. XRD indicated increased crystallinity upon metalation, with the α/γ crystallite size ratio following the trend: PA6-Al &gt; PA6-Zn &gt; PA6. Spectroscopic analysis using infrared and Raman microscopy, along with UV–visible spectroscopy, highlighted modifications in chemical bonding and polymorphism, aligning with DFT predictions. Al functionalization had a stronger influence on PA6’s spectroscopic and some mechanical properties, whereas Zn functionalization notably enhanced failure strain. Barrier and mechanical properties were evaluated, showing that Zn-functionalized PA6 exhibited superior oxygen permeability, while both metal-modified films improved water vapour transmission rates compared to bare PA6. Cytotoxicity testing revealed enhanced C2C12 cell proliferation in the order PA6-Al &gt; PA6-Zn &gt; PA6, suggesting VPM-modified PA6 as a promising material for biomedical applications. Graphical Abstract Surface modification ; Crystallinity ; Metalation ; Raman spectroscopy ; Passivation ; Biocompatibility ; Crystallite ; X-ray photoelectron spectroscopy biodegradable polymer synthesis and properties ; Orthopaedic implants and arthroplasty ; Electrospun Nanofibers in Biomedical Applications
Authors: Zahraa A. Mohammed | Ayad Abed Ali Al-Hamashi
Source: Iraqi Journal of Pharmaceutical Sciences ( P-ISSN 1683 - 3597 E-ISSN 2521 - 3512) (article, 2025-02-15)
Field: Chemistry — Organic Chemistry

Molecular Docking, Molecular Dynamic Simulation, ADMET, Synthesis, and Preliminary Cytotoxic Activity of New Triazole-Based Derivatives with Expected Histone Deacetylase Inhibition Activity Targeting histone deacetylase enzymes (HDACs) is an effective way to treat a variety of diseases, including cancer. A number of HDAC inhibitors (HDACi) have been clinically used. Most of the clinically used HDACi are pan-inhibitors and have poor pharmacokinetic properties. Therefore, several attempts are ongoing to develop new HDACis with optimum structural features to overcome the structural limitations. In this work, six new triazole-based compounds (k1-k6) were proposed via special modification of common pharmacophores of HDACi using 1,2,4-triazole as a zinc-binding group (ZBG), diverse group in CAP group, and hydrophobic linker. These compounds were analyzed by docking study against HDAC6, HDAC2, and HDAC8. The docking study revealed that the proposed compounds has docking score of k1 [(E)-4-((thiazol-2-ylimino)methyl)-N-(1H-1,2,4- triazol-3-yl)benzamide (-8.54 Kcal/mol)], k2 [(E)-4-((phenylimino)methyl)-N-(1H-1,2,4- triazol-3-yl)benzamide (-8.47 Kcal/mol)], k3 [(E)-4-((p-tolylimino)methyl)-N-(1H-1,2,4- triazol-3-yl)benzamide (-8.46 Kcal/mol)], k4 [(E)-4-((naphthalen-2-ylimino)methyl)-N-(1H-1,2,4- triazol-3-yl)benzamide (-8.32 Kcal/mol)], k5 [(E)-4-(((4-bromophenyl)imino)methyl)-N-(1H-1,2,4- triazol-3-yl)benzamide (-7.62 Kcal/mol)], k6 [(E)-4-(((4-methoxyphenyl)imino)methyl)-N-(1H-1,2,4- triazol-3-yl)benzamide (-6.77 Kcal/mol)], and vorinostat (-9.1 Kcal/mol) against HDAC8. The final compounds were synthesized using conventional organic synthesis methods starting from amide bond formation using the coupling reagents EDCi, DMAP, HOBt, and DIPEA, followed by a Schiff base reaction between the produced aldehyde and various amines to afford the final compounds. All reactions were monitored via TLC plates, and purified using recrystallization and/or column chromatography. The chemical structure for the intermediate and final compounds was characterized using IR and NMR spectroscopy. The preliminary MTT assay of compounds k1, k2, and k5showed a comparable antiproliferative activity with vorinostat against HeLa cells with IC50 values for compound k1 (4.9 µM), k2 (5.3 µM) and k5(5.3 µM) while IC50 for vorinostat was (8.4 µM). Most interestingly, compound k5 showed higher antiproliferative activity against A549 lung cancer cells with an IC50 value (4.4 µM) in comparison to vorinostat (9.5 µM), while compounds k1, k2, and k6 have lower cytotoxic effects with IC50 of (19.2, 17.6, and 10.6 µM) respectively. Docking (animal) ; Histone deacetylase ; Chemistry ; Triazole ; Histone ; Acetylation ; Cytotoxic T cell ; Computational biology ; Combinatorial chemistry ; Biochemistry ; Biology ; In vitro ; Medicine ; Organic chemistry ; Gene Click Chemistry and Applications ; Computational Drug Discovery Methods ; Protein Degradation and Inhibitors
Authors: Asim Mushtaq | Khai Ly | Abdul Wahab | Muhammad Yousaf | Abdul Rahman | Hamid Hussain | Muhammad Ali | Pingfan Du | Miao Su
Source: Gels (article, 2025-11-13)
Field: Materials Science — Biomaterials

Silk Fibroin-Derived Smart Living Hydrogels for Regenerative Medicine and Organoid Engineering: Bioactive, Adaptive, and Clinically Translatable Platforms Silk fibroin (SF) has evolved from a traditional biopolymer to a leading regenerative medicine material. Its combination of mechanical strength, biocompatibility, tunable degradation, and molecular adaptability makes SF a unique matrix that is both bioactive and intelligent. Advances in hydrogel engineering have transformed SF from a passive scaffold into a smart, living hydrogel. These systems can instruct cell fate, sense microenvironmental signals, and deliver therapeutic signals as needed. By incorporating stem cells, progenitors, or engineered immune and microbial populations, SF hydrogels now serve as synthetic niches for organoid maturation and as adaptive implants for tissue regeneration. These platforms replicate extracellular matrix complexity and evolve with tissue, showing self-healing, shape-memory, and stimuli-responsive properties. Such features are redefining biomaterial-cell interactions. SF hydrogels are used for wound healing, musculoskeletal repair, neural and cardiac patches, and developing scalable organoid models for disease and drug research. Challenges remain in maintaining long-term cell viability, achieving clinical scalability, and meeting regulatory standards. This review explores how advances in SF engineering, synthetic biology, and organoid science are enabling SF-based smart living hydrogels in bridging the gap between research and clinical use. Organoid ; Regenerative medicine ; Self-healing hydrogels ; Fibroin ; Tissue engineering ; Extracellular matrix ; Scaffold ; Induced pluripotent stem cell Silk-based biomaterials and applications ; 3D Printing in Biomedical Research ; Planarian Biology and Electrostimulation
Authors: Weifang Han | 阿部 信行 | Siyu Li | Tianhui Fu | Ling Xie | Zhenxiang Cheng | Wei Li | Yuchao Li
Source: Polymer Composites (article, 2025-06-26)
Field: Materials Science — Materials Chemistry

Construction of <scp>1D</scp> / <scp>2D</scp> Boron Nitride Thermal Conductive Hybrid for Enhancing the Heat Transfer Performance of Polystyrene ABSTRACT Employing thermally conductive fillers to construct polymer‐based composites is an effective approach to address the issue of poor thermal conductivity (TC) of polymer. Nevertheless, the low filler efficiency limits the TC enhancement. In this study, 1D/2D bridge‐type boron nitride microrods/boron nitride nanosheets (BNMR/BNNSs) hybrids were fabricated through a simple pyrolysis method. Subsequently, these hybrids were employed as fillers to prepare highly thermally conductive polystyrene (PS)‐based composites via an in situ polymerization strategy. The unique bridge‐type structure significantly enhances the contact probability and contact area between BNMRs and BNNSs, resulting in the superior heat transfer performance of PS/BNMR/BNNSs composites compared to PS/BNNSs and PS/BNMRs. Specifically, the TC value of the PS/BNMR/BNNSs composite containing 5 wt% BNMR/BNNSs hybrids is 3.55 W m −1 K −1 , 503% and 102% higher than that of PS/BNNSs (0.59 W m −1 K −1 ) and PS/BNRMs composites (1.76 W m −1 K −1 ), respectively. Additionally, the PS/BNMR/BNNSs composites possess outstanding heat transfer performance and exceptional dielectric properties. Consequently, our findings offer an effective strategy for designing highly thermally conductive composites for the thermal management of high‐power‐density electronics. Materials science ; Boron nitride ; Polystyrene ; Composite material ; Electrical conductor ; Thermal ; Heat transfer ; Nitride ; Thermal conduction ; Polymer Thermal properties of materials ; Graphene research and applications ; Heat Transfer and Optimization
Authors: Giuseppe Pileio | Dolnapa Yamano | C.D. Eccles | Graham J. Tizzard | Sam Thompson
Source: Frontiers in Chemistry (article, 2025-01-30)
Field: Chemistry — Spectroscopy

Singlet spin order in spin pairs coupled via non-bonded interactions Fluorine spin pairs that are constrained in spatial proximity show large scalar spin-spin couplings, despite the atoms being separated by several bonds. This is due to a non-bonded atomic interaction related to partial overlapping of fluorine p-orbitals. In this paper we exploit this phenomenon to create long-lived singlet spin order on the fluorine spin pair. This form of order, which, in this example molecule, is more than an order of magnitude longer than longitudinal order, has the potential to be useful in magnetic resonance imaging and molecular tracing experiments, because of the lack of endogenous fluorine in the human body and the high sensitivity achievable in <sup>19</sup>F NMR. Fluorine ; Singlet state ; Spin (aerodynamics) ; Chemistry ; Atomic orbital ; Chemical physics ; Molecular physics ; Molecule ; Scalar (mathematics) ; Resonance (particle physics) ; Atomic physics ; Physics ; Electron ; Quantum mechanics ; Excited state ; Organic chemistry Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Lanthanide and Transition Metal Complexes