jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gabriela-Maria Baci | Ecaterina-Daniela Baciu | Alexandra-Antonia Cucu | Adriana-Sebastiana Muscă | Alexandru Ioan GIURGIU | Adela Moise | Marius Zăhan | Daniel Severus Dezmirean
Source: Molecules (review, 2023-01-14)
Field: Materials Science — Biomaterials

Sericultural By-Products: The Potential for Alternative Therapy in Cancer Drug Design Major progress has been made in cancer research; however, cancer remains one of the most important health-related burdens. Sericulture importance is no longer limited to the textile industry, but its by-products, such as silk fibroin or mulberry, exhibit great impact in the cancer research area. Fibroin, the pivotal compound that is found in silk, owns superior biocompatibility and biodegradability, representing one of the most important biomaterials. Numerous studies have reported its successful use as a drug delivery system, and it is currently used to develop three-dimensional tumor models that lead to a better understanding of cancer biology and play a great role in the development of novel antitumoral strategies. Moreover, sericin's cytotoxic effect on various tumoral cell lines has been reported, but also, it has been used as a nanocarrier for target therapeutic agents. On the other hand, mulberry compounds include various bioactive elements that are well known for their antitumoral activities, such as polyphenols or anthocyanins. In this review, the latest progress of using sericultural by-products in cancer therapy is discussed by highlighting their notable impact in developing novel effective drug strategies. Fibroin ; Nanocarriers ; Cancer therapy ; Biocompatibility ; Drug delivery ; Sericin ; Biotechnology ; Cancer ; Cancer drugs ; Drug ; Nanotechnology ; Pharmacology ; Chemistry ; Medicine ; Biology ; Materials science ; SILK Silk-based biomaterials and applications ; Antimicrobial Peptides and Activities ; Phytochemical compounds biological activities
Authors: Carla Rizzo | Patrizia Cancemi | Miriam Buttacavoli | Gianluca Di Cara | Cesare D’Amico | Floriana Billeci | Salvatore Marullo | Francesca D’Anna
Source: Journal of Materials Chemistry B (article, 2023-01-01)
Field: Materials Science — Biomaterials

Insights about the ability of folate based supramolecular gels to act as targeted therapeutic agents With the aim to obtain targeted chemotherapeutic agents, imidazolium and ammonium-based folate salts were synthesized. Their photophysical behavior was investigated both in buffer and buffer/DMSO solution as well as in solid phase, performing UV-vis and fluorescence investigations. Properties of the aggregates were also analyzed by dynamic light scattering. Gelation ability of the salts was analyzed in biocompatible solvents, and gel phases obtained were characterized by determining critical gelation concentrations and gel-solution transition temperatures. Insights about gelator interactions in the tridimensional network were also gained performing ATR-FTIR investigation. Properties of soft materials were further analyzed performing rheology measurements, scanning electron microscopy, fluorescence and resonance light scattering investigations. Antiproliferative activity of organic salts was tested towards two breast cancer cell lines, expressing different levels of folate receptor, namely MDA-MB-231 and MCF-7, and a normal epithelial cell line, like h-TER T-RPE-1, by using MTT assay. Dichlodihydrofluorescein acetate test was performed to verify the role of oxidative stress in cell death. Finally, antiproliferative activity was also evaluated in gel phase, to verify if salts were able to retain biological activity also after the entrapment in the gelatinous network. Results collected evidence that folate based organic salts were able to behave as targeted chemotherapeutic agents both in solution and gel phase, showing uptake mechanism and selectivity indexes that depend on both cancer cell line nature and salt structure. Folate receptor ; Dynamic light scattering ; Fluorescence ; Supramolecular chemistry ; MTT assay ; Materials science ; Ammonium acetate ; Fluorescence microscope ; Cell culture ; Chemistry ; Biophysics ; Cancer cell ; Nuclear chemistry ; Chromatography ; Cell ; High-performance liquid chromatography ; Nanotechnology ; Organic chemistry ; Biochemistry ; Molecule ; Cancer ; Nanoparticle Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Farah Haidar Abdulredha | Monther Faisal Mahdi | Ayad Kareem Khan
Source: F1000Research (preprint, 2023-09-01)
Field: Chemistry — Organic Chemistry

In silico molecular docking, ADME study and synthesis of new 1,3-diazetidin-2-one derivatives with high anti-proliferative activity <ns4:p> <ns4:bold>Background:</ns4:bold> Cancer and inflammation are strongly connected; tumor growth and spread are also greatly influenced by inflammation. Nitrogen-based heterocycle analogs are excellent suppliers of pharmaceuticals. Quaternary rings play a bigger role in drug development as bioactive scaffolds. For improved tolerance and synergistic benefits, heterocyclic nitrogen rings are present in many anticancer medications. Understanding how to bind to the EGFR and its prospective impacts on cancer cells, expect to construct new heterocyclic compounds that may help produce potent anticancer medicines with a high safety profile. </ns4:p> <ns4:p> <ns4:bold>Methods:</ns4:bold> Novel 1,3-diazetidin-2-one derivatives were designed, synthesized from mefenamic acid, and their cytotoxic activity against a lung cancer cell line (A549) was initially tested in vitro. These compounds were anchored to the crystal structure of the epidermal growth factor receptor (PDB code 1M17) in a molecular docking study to determine their binding affinity at the active site. The newly synthesized derivatives were verified and confirmed by elemental analysis and spectroscopic data (FT-IR, <ns4:sup>1</ns4:sup> H-NMR, and <ns4:sup>13</ns4:sup> C-NMR). In addition, physicochemical, drug-like, and toxicological predictions were performed for these derivatives. </ns4:p> <ns4:p> <ns4:bold>Results:</ns4:bold> Based on a molecular docking study, all compounds (M4a-e) demonstrated superior PLPfitness (84.70, 85.89, 91.90, 88.61, and 92.77, respectively) to erlotinib (76.20). The anti-proliferation evaluation of the A549 cell line revealed that compounds M4c and M4e had exceptional and promising anti-proliferative activity on this cell line to treat lung cancer, with IC50 values of 1.75 µm and 2.05 µm at 72 hours, respectively, making them significantly more active than the reference erlotinib, which had an IC50 value of 11.5 µm at 72 hours. </ns4:p> <ns4:p> <ns4:bold>Conclusions:</ns4:bold> The cytotoxicity investigation and the molecular docking study showed a robust association with the novel compounds (M4a-e). Suggest a comprehensive pharmacological survey to understand how these newly created chemicals combat cancer fully. </ns4:p> ADME ; Chemistry ; Biology ; Pharmacology ; Stereochemistry ; Drug ; Cancer research Synthesis and biological activity ; Synthesis of β-Lactam Compounds ; Click Chemistry and Applications
Authors: Omeed M. Hassan | Ammar A. Razzak Mahmood | Lubna H. Tahtamouni
Source: Tikrit Journal of Pharmaceutical Sciences (article, 2023-06-25)
Field: Chemistry — Organic Chemistry

Synthesis and docking studies of new 5-bromoindole-2-carboxylic acid oxadiazole derivatives as EGFR inhibitors The current study reports the design and synthesis of novel oxadiazole derivatives of 5-bromoindole-2-carboxylic acid and their molecular docking properties. In order to determine the structure of the new oxadiazole derivatives (3, 4a, 4b), a number of spectroscopic techniques (IR and 1HNMR) were employed. Molecular docking analysis indicated that compounds 3, 4a, 4b showed favorable binding free energy against the EGFR tyrosine kinase domain. None of these compounds appeared to suppress cytochrome P450, and all of them showed appropriate absorption levels. Moreover, they did not exhibit any hepatotoxicity when tested in vitro. Compound 4a Reported to have the highest stability, with a good net binding energy, and an excellent binding energy with hot amino acids. Dipole moment is also rather high. This result is an indication of compound 4a is with superior capacity to create hydrogen bonds over erlotinib. Likewise, compound 4a was found to be the most stable in its interaction with EGFR tyrosine kinase. Finally, molecular dynamic simulation revealed excellent outcomes for compound 4a. Oxadiazole ; Docking (animal) ; Chemistry ; Hydrogen bond ; Carboxylic acid ; EGFR inhibitors ; Molecular model ; Combinatorial chemistry ; Stereochemistry ; Erlotinib ; Computational chemistry ; Molecule ; Organic chemistry ; Epidermal growth factor receptor ; Biochemistry ; Receptor Synthesis and biological activity ; Computational Drug Discovery Methods ; Quinazolinone synthesis and applications
Authors: Pinar Helin Ergen | Susan Shorter | Vasilis Ntziachristos | Saak V. Ovsepian
Source: Molecular Imaging and Biology (review, 2023-07-19)
Field: Materials Science — Materials Chemistry

Neurotoxin-Derived Optical Probes for Biological and Medical Imaging The superb specificity and potency of biological toxins targeting various ion channels and receptors are of major interest for the delivery of therapeutics to distinct cell types and subcellular compartments. Fused with reporter proteins or labelled with fluorophores and nanocomposites, animal toxins and their detoxified variants also offer expanding opportunities for visualisation of a range of molecular processes and functions in preclinical models, as well as clinical studies. This article presents state-of-the-art optical probes derived from neurotoxins targeting ion channels, with discussions of their applications in basic and translational biomedical research. It describes the design and production of probes and reviews their applications with advantages and limitations, with prospects for future improvements. Given the advances in imaging tools and expanding research areas benefiting from the use of optical probes, described here resources should assist the discovery process and facilitate high-precision interrogation and therapeutic interventions. Molecular imaging ; Computational biology ; Optical imaging ; Nanotechnology ; Computer science ; Drug discovery ; Bioinformatics ; Biology ; Materials science ; Biotechnology ; In vivo Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Ion channel regulation and function
Authors: Matt Bright | Andrew I. Cooper | Vitaliy Kurlin
Source: Chirality (article, 2023-06-21)
Field: Materials Science — Materials Chemistry

Continuous chiral distances for two‐dimensional lattices Chirality was traditionally considered a binary property of periodic lattices and crystals. However, the classes of two-dimensional lattices modulo rigid motion form a continuous space, which was recently parametrized by three geographic-style coordinates. The four non-oblique Bravais classes of two-dimensional lattices form low-dimensional singular subspaces in the full continuous space. Now, the deviations of a lattice from its higher symmetry neighbors can be continuously quantified by real-valued distances satisfying metric axioms. This article analyzes these and newer G-chiral distances for millions of two-dimensional lattices that are extracted from thousands of available two-dimensional materials and real crystal structures in the Cambridge Structural Database. Linear subspace ; Chirality (physics) ; Bravais lattice ; Modulo ; Lattice (music) ; Oblique case ; Space (punctuation) ; Crystal structure ; Pure mathematics ; Theoretical physics ; Chemistry ; Mathematics ; Combinatorics ; Physics ; Crystallography ; Symmetry breaking ; Quantum mechanics ; Computer science Luminescence and Fluorescent Materials ; Surface Chemistry and Catalysis ; Crystallography and molecular interactions
Authors: Sebastian Gorgon | Kuo Lv | Jeannine Grüne | Bluebell H. Drummond | William K. Myers | Giacomo Londi | Gaetano Ricci | Danillo Valverde | Claire Tonnelé | Petri Murto | Alexander S. Romanov | David Casanova | Vladimir Dyakonov | Andreas Sperlich | David Beljonne | Yoann Olivier | Feng Li | Richard H. Friend | Emrys W. Evans
Source: arXiv (Cornell University) (preprint, 2023-03-24)
Field: Chemistry — Physical and Theoretical Chemistry

Reversible spin-optical interface in luminescent organic radicals Molecules present a versatile platform for quantum information science, and are candidates for sensing and computation applications. Robust spin-optical interfaces are key to harnessing the quantum resources of materials. To date, carbon-based candidates have been non-luminescent, which prevents optical read-out. Here we report the first organic molecules displaying both efficient luminescence and near-unity generation yield of high-spin multiplicity excited states. This is achieved by designing an energy resonance between emissive doublet and triplet levels, here on covalently coupled tris(2,4,6-trichlorophenyl) methyl-carbazole radicals (TTM-1Cz) and anthracene. We observe the doublet photoexcitation delocalise onto the linked acene within a few picoseconds and subsequently evolve to a pure high spin state (quartet for monoradicals, quintet for biradical) of mixed radical-triplet character near 1.8 eV. These high-spin states are coherently addressable with microwaves even at 295 K, with optical read-out enabled by intersystem crossing to emissive states. Furthermore, for the biradical, on return to the ground state the previously uncorrelated radical spins either side of the anthracene show strong spin correlation. Our approach simultaneously supports a high efficiency of initialisation, spin manipulations and light-based read-out at room temperature. The integration of luminescence and high-spin states creates an organic materials platform for emerging quantum technologies. Intersystem crossing ; Luminescence ; Excited state ; Photoexcitation ; Spin (aerodynamics) ; Photochemistry ; Triplet state ; Spin states ; Chemistry ; Quantum yield ; Singlet state ; Ground state ; Materials science ; Chemical physics ; Optoelectronics ; Atomic physics ; Physics ; Fluorescence ; Optics Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research ; Magnetism in coordination complexes
Authors: Daniel J. Baillache | Teresa Valero | Álvaro Lorente‐Macías | David Jonathan Bennett | Richard Elliott | Neil O. Carragher | Asier Unciti‐Broceta
Source: RSC Medicinal Chemistry (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Discovery of pyrazolopyrimidines that selectively inhibit CSF-1R kinase by iterative design, synthesis and screening against glioblastoma cells Glioblastoma multiforme (GBM) is the most aggressive type of brain cancer in adults, with an average life expectancy under treatment of approx. 15 months. GBM is characterised by a complex set of genetic alterations that results in significant disruption of receptor tyrosine kinase (RTK) signaling. We report here an exploration of the pyrazolo[3,4-<i>d</i>]pyrimidine scaffold in search for antiproliferative compounds directed to GBM treatment. Small compound libraries were synthesised and screened against GBM cells to build up structure-antiproliferative activity-relationships (SAARs) and inform further rounds of design, synthesis and screening. 76 novel compounds were generated through this iterative process that found low micromolar potencies against selected GBM lines, including patient-derived stem cells. Phenomics analysis demonstrated preferential activity against glioma cells of the mesenchymal subtype, whereas kinome screening identified colony stimulating factor-1 receptor (CSF-1R) as the lead's target, a RTK implicated in the tumourigenesis and progression of different cancers and the immunoregulation of the GBM microenvironment. Kinome ; Receptor tyrosine kinase ; Cancer research ; Glioma ; Glioblastoma ; Biology ; Kinase ; Medicine ; Chemistry ; Cell biology Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Yuanyuan Li | Yuling Li | Lina Liu | Ziwen Xu | Huimin Xie | Yufei Wang | Fu‐Gang Zhao | Tianzeng Gao | Wei‐Shi Li
Source: Inorganics (article, 2023-06-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Microporous N- and O-Codoped Carbon Materials Derived from Benzoxazine for Supercapacitor Application Heteroatom-doped porous carbon materials are highly desired for supercapacitors. Herein, we report the preparation of such material from polybenzoxazine (PBZ), a kind of phenolic resin. Four different N- and O-codoped microporous carbon materials were obtained by changing carbonization temperature (600, 700, 800, and 900 °C). Their structures were characterized by scanning electron microscopy (SEM), nitrogen isothermal absorption and desorption, X-ray diffraction (XRD), Raman spectroscopy, elemental analysis and X-ray photoelectron spectroscopy (XPS), and their electrochemical performances were evaluated by cyclovoltammetry (CV) and galvanostatic charge–discharge (GCD) test in a three-electrode system. It was found that the carbon material (C-700) prepared at the carbonization temperature of 700 °C possesses the largest specific surface area (SSA), total pore volume and average pore size among the family, and thus displays the highest specific capacitance with a value of 205 F g−1 at a current density of 0.25 A g−1 and good cycling stability. The work demonstrates that the N- and O-codoped microporous carbon materials with high electrochemical performance can be derived from benzoxazine polymers and are promising for supercapacitor application. Supercapacitor ; Materials science ; Microporous material ; Carbonization ; Heteroatom ; X-ray photoelectron spectroscopy ; Carbon fibers ; Raman spectroscopy ; Chemical engineering ; Scanning electron microscope ; Specific surface area ; Cyclic voltammetry ; Electrochemistry ; Electrode ; Composite material ; Organic chemistry ; Chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Covalent Organic Framework Applications ; Conducting polymers and applications
Authors: Vladislav V. Nikol’skiy | Mikhail E. Minyaev | Maxim A. Bastrakov | Alexey M. Starosotnikov
Source: International Journal of Molecular Sciences (article, 2023-01-16)
Field: Chemistry — Organic Chemistry

Straightforward and Efficient Protocol for the Synthesis of Pyrazolo [4,3-b]pyridines and Indazoles An efficient method for the synthesis of pyrazolo [4,3-<i>b</i>]pyridines has been developed on the basis of readily available 2-chloro-3-nitropyridines via a sequence of SNAr and modified Japp-Klingemann reactions. The method offers a number of advantages including utilization of stable arenediazonium tosylates, operational simplicity as well as combining the azo-coupling, deacylation and pyrazole ring annulation steps in a one-pot manner. An unusual rearrangement (C-N-migration of the acetyl group) was observed and a plausible mechanism was proposed based on the isolated intermediates and NMR experiments. In addition, the developed protocol was successfully applied to the synthesis of 1-arylindazoles combining the Japp-Klingemann reaction and cyclization of the resulting hydrazone as a one-pot procedure. Annulation ; Chemistry ; Hydrazone ; Nucleophilic aromatic substitution ; Combinatorial chemistry ; Sequence (biology) ; Ring (chemistry) ; Pyrazole ; Functional group ; Stereochemistry ; Medicinal chemistry ; Nucleophilic substitution ; Organic chemistry ; Catalysis Synthesis of heterocyclic compounds ; Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Abhijith Anandakrishnan | Sarith P. Sathian
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

A data driven approach to model thermal boundary resistance from molecular dynamics simulations A new method is proposed to model the thermal boundary resistance (TBR) at the nanoscale, solid-liquid interface from macroscopic observables that characterize a nanoscale interface. We correlated the TBR with thermodynamic state variables, material properties, and geometric parameters to derive a generalized relationship with the help of data-driven heuristic algorithms. The results show that TBR can be expressed in terms of physical observables of the systems and material-specific parameters. We investigated the mutual independence of descriptor variables and quantified the weightage for each observable parameter in the TBR models. The interfacial liquid layering has a robust correlation with TBR. However, for systems with phonon size effects and under extreme thermodynamic conditions, the work of adhesion and system geometry also affects the variation in TBR. The data-driven approach followed in this study helps us gain better insight into the mechanism of TBR at nanoscale solid-liquid interfaces and shows significant improvement in our knowledge about interfacial thermal transport. Molecular dynamics ; Interfacial thermal resistance ; Dynamics (music) ; Thermal ; Boundary (topology) ; Statistical physics ; Materials science ; Physics ; Thermal resistance ; Thermodynamics ; Chemistry ; Computational chemistry ; Mathematics ; Mathematical analysis Thermal properties of materials ; Machine Learning in Materials Science ; Nanopore and Nanochannel Transport Studies
Authors: Hao Chen | Yunhao Cai | Yinghui Han | Hui Huang
Source: Angewandte Chemie (article, 2023-10-03)
Field: Materials Science — Polymers and Plastics

Towards Artificial Visual Sensory System: Organic Optoelectronic Synaptic Materials and Devices Abstract Developing an artificial visual sensory system requires optoelectronic materials and devices that can mimic the behavior of biological synapses. Organic/polymeric semiconductors have emerged as promising candidates for optoelectronic synapses due to their tunable optoelectronic properties, mechanic flexibility, and biological compatibility. In this review, we discuss the recent progress in organic optoelectronic synaptic materials and devices, including their design principles, working mechanisms, and applications. We also highlight the challenges and opportunities in this field and provide insights into potential applications of these materials and devices in next‐generation artificial visual systems. By leveraging the advances in organic optoelectronic materials and devices, we can envision its future development in artificial intelligence. Materials science ; Flexibility (engineering) ; Nanotechnology ; Computer science ; Optoelectronics Conducting polymers and applications ; Advanced Memory and Neural Computing ; Photochromic and Fluorescence Chemistry