jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eman El-Sayed Ebead | Asmaa Aboelnaga | Ekhlass Nassar | Mohamed M Naguib | Mahmoud F. Ismail
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Ultrasonic-induced synthesis of novel diverse arylidenes <i>via</i> Knoevenagel condensation reaction. Antitumor, QSAR, docking and DFT assessment A series of arylidenes derivatives was synthesized under ultrasonic methodology <i>via</i> Knoevenagel condensation reaction of cyanoacetohydrazide derivative with the appropriate aldehydes and/or ketone. The anticancer properties of the newly synthesized compounds were tested against four different human cancer cell lines (HEPG-2, MCF-7, HCT-116, and PC-3); compounds 5d and 6 demonstrated the greatest anticancer activity against all cancer cell lines. The MLR technique was used to create the QSAR model using five molecular descriptors (AATS6p, AATS7p, AATS8p, AATS0i, and SpMax4_Bhv). The examination of the constructed QSAR model equations revealed that the selected descriptors influence the tested compound's anti-proliferative activity. The descriptors identified in this work by QSAR models can be utilized to predict the anticancer activity levels of novel arylidenes derivatives. This will allow for significant cost savings in the drug development process and synthesis at pharmaceutical chemistry laboratories. According to the physicochemical properties, the results revealed that all of these compounds comply with Lipinski's Rule of Five, indicating that they may have high permeability across biological membranes and reveal drug-relevant properties. The Swiss Target Prediction webtool was used to assess the probable cellular mechanism for the promising candidate compounds (5d and 6), and the results revealed that adenosine A1 receptor (ADORA1) was a common target for both compounds. ADORA1 is involved in the regulation of cell metabolism and gene transcription. ADORA1 overexpression has been linked to a variety of cancers, including colon cancer, breast cancer, leukemia, and melanoma. The docking study of tested compounds 5d and 6 revealed that their binding scores to ADORA1 are more favorable than those of its co-crystalized ligand (DU172, selective ADORA1 antagonist) and adenosine (ADORA1 endogenous agonist), implying that they may hold great promise as an anti-cancer therapy. Density functional theory (DFT) with a (B3LYP)/6-31G (d,p) basis set was used to calculate the physicochemical parameters of these compounds. The theoretical data from the DFT computation was found to be in good agreement with the experimental values. Knoevenagel condensation ; Ketone ; Chemistry ; Condensation ; Ultrasonic sensor ; Combinatorial chemistry ; Derivative (finance) ; Docking (animal) ; Condensation reaction ; Computational chemistry ; Organic chemistry ; Catalysis ; Thermodynamics ; Physics Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis of Tetrazole Derivatives
Authors: Pramila Selvanathan | Elsa Tufenkjian | Olivier Galangau | Thierry Roisnel | François Riobé | Olivier Maury | Lucie Norel | Stéphane Rigaut
Source: Inorganic Chemistry (article, 2023-01-21)
Field: Materials Science — Materials Chemistry

Ytterbium(III) Complex with Photochromic Ruthenium(II) Acetylide Ligand: All Visible Light Photoswitching of NIR Luminescence We report a ruthenium(II) bisacetylide complex bearing a photochromic dithienylethene (DTE) acetylide arm and a coordinating bipyridyl on the trans acetylide unit. Its coordination with Yb(TTA)3 centers (TTA = 2-thenoyltrifluoroacetonate) produces a bimetallic complex in which the dithienylethene isomerization is triggered by both ultraviolet (UV) light absorbed by the DTE unit and 450 nm excitation in a transition of the organometallic moiety. The redox behavior arising from the ruthenium(II) bisacetylide system is fully investigated by cyclic voltammetry and spectroelectrochemistry, revealing a lack of stability of the DTE-closed oxidized state preventing effective redox luminescence switching. On the other hand, the photoswitching of ytterbium(III) near-infrared (NIR) emission triggered by the photochromic reaction is fully operational. The electronic structure of this complex in its different states characterized by strong electronic coupling between the DTE and the ruthenium(II)-based moieties leading to metal-assisted photochromic behavior were rationalized with the help of time-dependent density functional theory (TD-DFT) calculations. Photochromism ; Ruthenium ; Chemistry ; Photochemistry ; Acetylide ; Moiety ; Luminescence ; Ytterbium ; Redox ; Cyclic voltammetry ; Ligand (biochemistry) ; Inorganic chemistry ; Electrochemistry ; Physical chemistry ; Stereochemistry ; Catalysis ; Organic chemistry ; Doping ; Materials science ; Optoelectronics Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Yachao Li | Xiaoyu Liang | Cheng Shen | Kefurong Deng | Zenan Zeng | Beiling Guo | Xianghui Xu
Source: Small (article, 2023-05-05)
Field: Materials Science — Biomaterials

Bio‐Responsive Macromolecular Drug and Small‐Molecular Drug Conjugates: Nanoparticulate Prodrugs for Tumor Microenvironment Heterogeneity Management and Therapeutic Response Enhancement How to break through the poor response of current drug therapy, which often resulted from tumor microenvironment heterogeneity (TMH), remains an enormous challenge in the treatment of critical diseases. In this work, a practical solution on bio-responsive dual-drug conjugates for overcoming TMH and improving antitumor treatment, which integrates the advantages of macromolecular drugs and small-molecular drugs, is proposed. Nanoparticulate prodrugs based on small-molecular drug and macromolecular drug conjugates are designed as a robust weapon for programmable multidrug delivery at tumor-specific sites: the tumor microenvironment acid condition triggers delivery of macromolecular aptamer drugs (AX102) to manage TMH (including tumor stroma matrix, interstitial fluid pressure, vasculature network, blood perfusion, and oxygen distribution), and intracellular lysosomal acid condition activates rapid release of small-molecular drugs (doxorubicin and dactolisib) to enhance curative effects. As compared with doxorubicin chemotherapy, the tumor growth inhibition rate is enhanced by 47.94% after multiple tumor heterogeneity management. This work verifies that the nanoparticulate prodrugs facilitate TMH management and therapeutic response enhancements, as well as elucidates synergetic mechanisms for drug resistance reversal and metastasis inhibition. It is hoped that the nanoparticulate prodrugs will be an excellent demonstration of the co-delivery of small-molecular drugs and macromolecular drugs. Prodrug ; Doxorubicin ; Drug delivery ; Drug ; Tumor microenvironment ; Pharmacology ; Drug carrier ; Chemistry ; Cancer research ; Chemotherapy ; Medicine ; Nanotechnology ; Materials science ; Tumor cells Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cancer Research and Treatments
Authors: He Li | Yong Xu | Wenhui Duan
Source: Materials Genome Engineering Advances (article, 2023-11-22)
Field: Materials Science — Materials Chemistry

Ab initio artificial intelligence: Future research of Materials Genome Initiative Abstract The marriage of artificial intelligence (AI) and Materials Genome Initiative (MGI) could profoundly change the landscape of modern materials research, leading to a new paradigm of data‐driven and AI‐driven materials discovery. In this perspective, we will give an overview on the central role of AI in the MGI research. In particular, an emerging research field of ab initio AI, which applies state‐of‐the‐art AI techniques to help solve bottleneck problems of ab initio computation, will be introduced. The development of ab initio AI will greatly accelerate high‐throughput computation, promote the construction of large materials database, and open new opportunities for future research of MGI. Bottleneck ; Ab initio ; Perspective (graphical) ; Field (mathematics) ; Computation ; Artificial intelligence ; Computer science ; Open research ; Data science ; Chemistry ; Mathematics ; Algorithm Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques
Authors: Mohamed S. H. Salem | R. D. SHARMA | Md. Imrul Khalid | Meghna Sasi | Ryo Amasaki | Yoshitane IMAI | Mitsuhiro Arisawa | Shinobu Takizawa
Source: Electrochemistry (article, 2023-10-12)
Field: Chemistry — Organic Chemistry

Data-driven Electrochemical One-pot Synthesis of Double Hetero[7]dehydrohelicene The pursuit of chiral nanographenes with robust chiral stability and good chiroptical responses is of great interest for material-based applications. However, the most reported preparation processes involve intricate synthetic pathways and harsh conditions, resulting in readily epimerization due to their low epimerization barriers. In this study, we present a streamlined one-pot electrochemical synthesis for a novel double oxaza[7]dehydrohelicene, characterized by a substantial epimerization barrier (33.8 kcal mol−1) and notable chiroptical responses (|glum| = 1.5 × 10−3). To optimize the electrochemical conditions efficiently, we applied a Bayesian optimization (BO) approach with expected improvement (EI) or lower confidence bound (LCB) as an acquisition function, aiming to maximize exploration and exploitation while minimizing the number of experiments needed to identify global maxima. Additionally, the structural and optical features of this molecule have been studied using X-ray crystallographic analysis, and the absorption and emission behaviors were rationalized based on DFT calculations. Electrochemistry ; Epimer ; Molecule ; Materials science ; Density functional theory ; Combinatorial chemistry ; Chemistry ; Computational chemistry ; Stereochemistry ; Organic chemistry ; Physical chemistry ; Electrode Synthesis and Properties of Aromatic Compounds ; Surface Chemistry and Catalysis ; Supramolecular Self-Assembly in Materials
Authors: Xu Wang | Yanan Zhang | Cheng Zhang | Huangzhao Wei | Chengyu Jin | Zhao Mu | Xiaofei Chen | Xinru Chen | Ping Wang | Xiaoyan Guo | Fuchen Ding | Xiaowei Liu | Lei Ma
Source: Chemosphere (article, 2023-01-18)
Field: Materials Science — Materials Chemistry

Artificial intelligence-aided preparation of perovskite SrFexZr1-xO3-δ catalysts for ozonation degradation of organic pollutant concentrated water after membrane treatment Catalysis ; Wastewater ; Pollutant ; Degradation (telecommunications) ; Chemistry ; Ozone ; Chemical engineering ; Membrane ; Sewage treatment ; Chemical oxygen demand ; Materials science ; Waste management ; Inorganic chemistry ; Environmental engineering ; Organic chemistry ; Environmental science Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; Advanced oxidation water treatment
Authors: Pamela Knoll | Bin Ouyang | Oliver Steinbock
Source: ACS Physical Chemistry Au (review, 2023-11-22)
Field: Materials Science — Materials Chemistry

Patterns Lead the Way to Far-from-Equilibrium Materials The universe is a complex fabric of repeating patterns that unfold their beauty in system-specific diversity. The periodic table, crystallography, and the genetic code are classic examples that illustrate how even a small number of rules generate a vast range of shapes and structures. Today, we are on the brink of an AI-driven revolution that will reveal an unprecedented number of novel patterns, many of which will escape human intuition and expertise. We suggest that in the second half of the 21st century, the challenge for Physical Chemistry will be to guide and interpret these advances in the broader context of physical sciences and materials-related engineering. If we succeed in this role, Physical Chemistry will be able to extend to new horizons. In this article, we will discuss examples that strike us as particularly promising, specifically the discovery of high-entropy and far-from-equilibrium materials as well as applications to origins-of-life research and the search for life on other planets. Intuition ; Autocatalytic reaction ; Lead (geology) ; Beauty ; Data science ; Computer science ; Context (archaeology) ; Epistemology ; Physics ; Geology ; Statistical physics ; Philosophy ; Paleontology Machine Learning in Materials Science ; Fullerene Chemistry and Applications ; Advanced Memory and Neural Computing
Authors: Zheyi Liu | Xiong Chen | Shirui Yang | Ruijun Tian | Fangjun Wang
Source: Current Opinion in Chemical Biology (review, 2023-04-16)
Field: Chemistry — Spectroscopy

Integrated mass spectrometry strategy for functional protein complex discovery and structural characterization Computational biology ; Mass spectrometry ; Drug discovery ; Characterization (materials science) ; Protein function ; Chemistry ; Function (biology) ; Structural bioinformatics ; Protein structure ; Nanotechnology ; Biology ; Biochemistry ; Materials science ; Cell biology ; Chromatography Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Enzyme Structure and Function
Authors: Satish Bonam | K. Aditya Bhagavathi | Jose Joseph | Shiv Govind Singh | Siva Rama Krishna Vanjari
Source: IEEE Sensors Journal (article, 2023-07-17)
Field: Materials Science — Biomaterials

An Ultra-Flexible Tactile Sensor Using Silk Piezoelectric Thin Film Tactile sensors are pressure/strain sensors that facilitate the measurement of mechanical stimuli arising from living and nonliving objects to fetch information about their physical state. These systems are of utmost importance in applications such as artificial intelligence, robotic-based prosthetics, and healthcare. To mimic the human nature of touch perception, the flexibility of active sensing material is a critical requirement in the construction of a tactile sensor. Finding a biocompatible, flexible material with moderately high sensitivity is the major hurdle in the development of prosthetic wearable and implantable devices. In this article, we report, for the first time, a silk-based ultra-flexible tactile sensor that draws on the piezoelectric property of silk thin film. The fabrication of the tactile sensor involves only one lithography step and one spin coating step, which makes it easy to be realized in resource-constrained laboratory settings. A systematic analysis is carried out to correlate the performance of the sensor with the properties of silk thin films prepared under different conditions. To assess the potential of the silk-based tactile sensor’s utility in practical applications, the linearity, repeatability, and stability of the fabricated devices are also analyzed. Apart from that, the tactile sensor is attached to different body parts to detect and distinguish various body movements. It is observed that the silk-based tactile sensor could detect different body movements distinctly, stably, and accurately. Tactile sensor ; Wearable computer ; Flexibility (engineering) ; Materials science ; SILK ; Tactile perception ; Piezoelectricity ; Computer science ; Robot ; Engineering ; Electrical engineering ; Artificial intelligence ; Embedded system ; Perception Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Shahida Akter Bithe | Md. Mehade Hasan | Adita Afrin Oishi | Palash Dhali | Debashis Roy
Source: Physica Scripta (article, 2023-06-08)
Field: Materials Science — Materials Chemistry

To understand the miglitol adsorption behavior on BC3, BN, and GNS nanosheets using DFT and QTAIM analysis for drug delivery applications Abstract Utilizing nanomaterials in the drug delivery system has a potential impact on administering a drug to a patient’s body, and that helps to reduce the severe adverse effect by carrying them into the targeted cell location. The implementation of boron carbide (BC 3 ), boron nitride (BN), and graphene nanosheet (GNS) as miglitol (MT) drug carriers in both gaseous and fluid phases has been evaluated using density functional theory. We methodically looked at the optimum adsorption energy, frontier molecular orbital, density of state, dipole moment, and UV–vis spectroscopy analysis to grasp the targeted drug delivery capability of these nanostructures. The adsorption energy analysis displayed that MT drug adsorption occurs stably on the nanosheet both in gas (−57.86 kj mol −1 ) and water (−43.72 kj mol −1 ) media. This physical interaction is suitable for an undeniable offloading of MT drugs to the targeted site. The outcomes of the quantum theory of atoms in molecules (QTAIM) have also supported these assessments. Our study reveals that the BC 3 nanosheet exhibits more stable adsorption of MT drugs than that of BN and GNS. Nanosheet ; Density functional theory ; Adsorption ; Materials science ; Drug delivery ; Nanoclusters ; Boron nitride ; Nanomaterials ; Nanotechnology ; Graphene ; Binding energy ; Nanomedicine ; Nanoparticle ; Chemical engineering ; Chemical physics ; Computational chemistry ; Physical chemistry ; Chemistry ; Physics ; Atomic physics Graphene research and applications ; Graphene and Nanomaterials Applications ; Boron and Carbon Nanomaterials Research
Authors: Vincenzo Patamia | Giuseppe Floresta | Chiara Zagni | Venerando Pistarà | Francesco Punzo | Antonio Rescifina
Source: International Journal of Molecular Sciences (article, 2023-01-11)
Field: Materials Science — Materials Chemistry

1,2-Dibenzoylhydrazine as a Multi-Inhibitor Compound: A Morphological and Docking Study In the framework of the multitarget inhibitor study, we report an in silico analysis of 1,2-dibenzoylhydrazine (DBH) with respect to three essential receptors such as the ecdysone receptor (EcR), urease, and HIV-integrase. Starting from a crystallographic structural study of accidentally harvested crystals of this compound, we performed docking studies to evaluate the inhibitory capacity of DBH toward three selected targets. A crystal morphology prediction was then performed. The results of our molecular modeling calculations indicate that DBH is an excellent candidate as a ligand to inhibit the activity of EcR receptors and urease. Docking studies also revealed the activity of DBH on the HIV integrase receptor, providing an excellent starting point for developing novel inhibitors using this molecule as a starting lead compound. In silico ; Docking (animal) ; Integrase ; Chemistry ; Receptor ; Virtual screening ; Urease ; Stereochemistry ; Computational biology ; Enzyme ; Biochemistry ; Pharmacology ; Biology ; Drug discovery ; Medicine ; Gene ; Veterinary medicine Photochromic and Fluorescence Chemistry ; Computational Drug Discovery Methods ; Click Chemistry and Applications
Authors: Dawid Stawski
Source: Royal Society Open Science (review, 2023-09-01)
Field: Chemistry — Organic Chemistry

Poly(N,N-dimethylaminoethyl methacrylate) as a bioactive polyelectrolyte—production and properties Poly(N,N-dimethylaminoethyl methacrylate) is a polyelectrolyte with many important chemical and physical properties and, above all, offers a wide range of interesting biological properties. Currently, research on this polymer is ongoing in several centres around the world. The process of polymerizing the monomer is not easy, as there are difficulties in obtaining a product with repeatable properties. This work collected and described most of the currently known and used polymerization methods of N,N-dimethylaminoethyl methacrylate, taking into account the type of method, the solvent used, the initiator, as well as the process temperature and the average molecular weight of the polymer obtained. The most important properties of the discussed polymer, such as solubility, bioactivity, hydrophilicity, cytotoxicity, conductivity, and thermal and hydrodynamic parameters, are discussed on the basis of the available scientific literature. This work aims, among other things, to increase the possibility of using poly(N,N-dimethylaminoethyl methacrylate) as a material in advanced practical applications. Therefore, various methods of applied use of the polymer in question have also been described so far. Copolymers of the N,N-dimethylaminoethyl methacrylate are now too large a collection to fit in a single publication. Therefore, only the most interesting examples were cited in this work. Methacrylate ; Polyelectrolyte ; Polymer ; Monomer ; Copolymer ; Polymerization ; Materials science ; Polymer chemistry ; Solubility ; Solvent ; Chemical engineering ; Polymer science ; Chemistry ; Organic chemistry ; Composite material Advanced Polymer Synthesis and Characterization ; Antimicrobial agents and applications ; Polymer Surface Interaction Studies
Authors: Miruna-Adriana Ioța | Laura-Mădălina Cursaru | Adriana-Gabriela Șchiopu | Ioan Albert Tudor | Adrian-Mihail Motoc | Roxana Mioara Piticescu
Source: Processes (article, 2023-06-23)
Field: Materials Science — Biomaterials

Fe3O4 Core–Shell Nanostructures with Anticancer and Antibacterial Properties: A Mini-Review Core–shell nanoparticles are functional materials with tailored properties, able to improve the requirements of various applications. Both core and shell components can be inorganic or organic, and there are numerous studies in this field regarding their synthesis methods, properties, and applications. This review aims to study core–shell nanostructures with Fe3O4 cores and different shell types, observing their antibacterial and anticancer properties. By the type of coating, Fe3O4 core–shell nanoparticles (NPs) are classified into four categories: metal-coated NPs, metal-organic framework (MOF) coated NPs, metal oxide coated NPs, and polymer-coated NPs. Each category is briefly presented, emphasizing anticancer or antibacterial properties and specific applications (cancer diagnosis or therapy, drug carrier). Moreover, synthesis methods and particle size for both core and shell nanostructures, as well as the magnetic properties of the final core–shell material, are summarized in this review. Most of the consulted papers discussed sphere-like core–shell nanoparticles obtained by chemical methods such as coprecipitation, hydrothermal, and green synthesis methods using plant extract. These types of core–shell nanoparticles could be used as drug nanocarriers for tumor-targeted drug delivery, hyperthermia treatment, or contrast agents. Further work needs to be conducted to understand nanoparticles’ interaction with living cells and their traceability in the human body. Nanotechnology ; Nanoparticle ; Materials science ; Nanocarriers ; Drug delivery ; Shell (structure) ; Coating ; Nanostructure ; Nanomedicine ; Composite material Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanomaterials for catalytic reactions