jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mater H. Mahnashi | Mohammed H. Nahari | Hassan H. Almasoudi | Abdulaziz Hassan Alhasaniah | Sara M. Elgazwi | Mahrous A. Abou-Salim
Source: Journal of Enzyme Inhibition and Medicinal Chemistry (article, 2024-06-21)
Field: Chemistry — Organic Chemistry

Novel NO-TZDs and trimethoxychalcone-based DHPMs: design, synthesis, and biological evaluation as potential VEGFR-2 inhibitors Novel series of nitric oxide-releasing thiazolidine-2,4-diones (<b>NO-TZD-3a-d,5,6</b>) and 3,4,5-trimethoxychalcone-based multifunctional 1,4-dihydropyrimidines (<b>CDHPM-10a-g</b>) have been designed and synthesised as potent broad-spectrum anticancer agents with potential VEGFR-2 inhibition. The designed analogs were evaluated for their anticancer activities towards a full panel of NCI-60 tumour cell lines and <b>CDHPM-10a-g</b> emerged mean %inhibitions ranging from 76.40 to 147.69%. Among them, <b>CDHPM-10e</b> and <b>CDHPM-10f</b> demonstrated the highest MGI% of 147.69 and 140.24%, respectively. Compounds <b>CDHPM-10a,b,d-f</b> showed higher mean %inhibitory activity than the reference drug sorafenib (MGI% = 105.46%). Superiorly, the hybrid <b>CDHPM-10e</b> displayed the highest potencies towards all the herein tested subpanels of nine types of cancer with MGI<sub>50</sub> of 1.83 µM. Also, it revealed potent cytostatic single-digit micromolar activity towards the herein examined cancer cell lines. The designed compounds <b>CDHPM-10a-g</b> were exposed as potent non-selective broad-spectrum anticancer agents over all NCI subpanels with an SI range of 0.66-1.97. In addition, the target analog <b>CDHPM-10e</b> revealed potency towards VEGFR-2 kinase comparable to that of sorafenib with a sub-micromolar IC<sub>50</sub> value of 0.11 µM. Also, <b>CDHPM-10e</b> could effectively induce Sub-G1-phase arrest and prompt apoptosis <i>via</i> caspase and p53-dependent mechanisms. Furthermore, <b>CDHPM-10e</b> revealed significant anti-metastatic activity as detected by wound healing assay. The modelling study implies that <b>CDHPM-10e</b> overlaid well with sorafenib and formed a strong H-bond in the DFG binding domain. The ADMET studies hinted out that <b>CDHPM-10e</b> met Pfizer's drug-likeness criteria. The presented novel potent anticancer agent merits further devotion as a new lead product in developing more chalcone-based VEGFR-2 inhibitors. Chemistry ; Sorafenib ; IC50 ; Apoptosis ; Kinase ; Potency ; Broad spectrum ; Cell culture ; Stereochemistry ; Pharmacology ; Cancer ; In vitro ; Cancer research ; Combinatorial chemistry ; Biochemistry ; Biology Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Synthesis of heterocyclic compounds
Authors: Clara Mañas | Belén Ibarra | Estı́baliz Merino
Source: Organic Chemistry Frontiers (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Shaping cycles with light: a regiodivergent approach to tetracyclic aza-aromatic compounds We present a novel visible light-promoted regiodivergent cyclization, enabling the selective synthesis of distinct azapolyaromatic regioisomers from 2-alkynlazobenzenes. Chemistry ; Stereochemistry ; Combinatorial chemistry Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions ; Synthesis of Indole Derivatives
Authors: Borui Su | Dongwen Gao | Nini Xin | Kai Wu | Mei Yang | Shichao Jiang | Yusheng Zhang | Jie Ding | Chengheng Wu | Jing Sun | Dan Wei | Hongsong Fan | Zhenzhen Guo
Source: Regenerative Biomaterials (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Mild synthesis of ultra-bright carbon dots with solvatochromism for rapid lipid droplet monitoring in varied physiological processes Lipid droplets (LDs) participating in various cellular activities and are increasingly being emphasized. Fluorescence imaging provides powerful tool for dynamic tracking of LDs, however, most current LDs probes remain inconsistent performance such as low Photoluminescence Quantum Yield (PLQY), poor photostability and tedious washing procedures. Herein, a novel yellow-emissive carbon dot (OT-CD) has been synthesized conveniently with high PLQY up to 90%. Besides, OT-CD exhibits remarkable amphiphilicity and solvatochromic property with lipid-water partition coefficient higher than 2, which is much higher than most LDs probes. These characters enable OT-CD high brightness, stable and wash-free LDs probing, and feasible for <i>in vivo</i> imaging. Then, detailed observation of LDs morphological and polarity variation dynamically in different cellular states were recorded, including ferroptosis and other diseases processes. Furthermore, fast whole imaging of zebrafish and identified LD enrichment in injured liver indicate its further feasibility for <i>in vivo</i> application. In contrast to the reported studies to date, this approach provides a versatile conventional synthesis system for high-performance LDs targeting probes, combing the advantages of easy and high-yield production, as well as robust brightness and stability for long-term imaging, facilitating investigations into organelle interactions and LD-associated diseases. Solvatochromism ; Carbon fibers ; Nanotechnology ; Chemistry ; Computer science ; Materials science ; Organic chemistry ; Molecule ; Algorithm Carbon and Quantum Dots Applications ; Lipid metabolism and biosynthesis ; Photosynthetic Processes and Mechanisms
Authors: Raquel L. Silvério | Rodrigo G. de Araujo | Thais T. Carvalho | Bhetina Cunha Gomes | Lucas Ferreira Borges | Matheus Gustavo da Silva | Lílian Weitzel Coelho Paes | Diego Pereira Sangi | Julliane Yoneda | Elivelton Alves Ferreira
Source: Materials Research (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Combining Electrochemical and Theoretical Analysis to Evaluate Hydrogen Permeation Inhibitors During Free Corrosion In this work, electrochemical tests were performed to measure hydrogen permeation during free dissolution of carbon steel in the presence of the ionic liquids (ILs) 1-ethyl-3-methylimidazolium acetate [(EMIM)+(Ac)-], 1-ethyl-3-methylimidazolium bromide [(EMIM)+(Br)-], and 1-butyl-3-methylimidazolium tetrafluoroborate [(BMIM)+(BF4)-] in 5.4 mol L-1 HCl aqueous solution. The permeation inhibition efficiencies (IEp (%)) of 5-hydroxy-2-nitromethylene-hexahydropyrimidine (HPY) and a commercial corrosion inhibitor (CCI) were also evaluated. Among the ILs, the (BMIM)+(BF4)- compound presented the highest corrosion and hydrogen permeation inhibition efficiencies, with values of 23% and 30%, respectively. The (EMIM)+(Br)- and (EMIM)+(Ac)- compounds were not effective against corrosion, but they presented IEp of 15.8% and 23%, respectively. The HPY compound demonstrated 61% effectiveness in preventing corrosion, while in silico evaluation indicated no toxicity. However, neither the HPY compound nor the CCI compound inhibited the entry of hydrogen into the carbon steel during the pickling process. Corrosion ; Electrochemistry ; Permeation ; Hydrogen ; Materials science ; Chemistry ; Chemical engineering ; Metallurgy ; Engineering ; Membrane ; Physical chemistry ; Organic chemistry ; Electrode ; Biochemistry Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Jialing Song | Xuan Lin | Liang Ying Ee | Sam Fong Yau Li
Source: Chemosensors (article, 2024-05-02)
Field: Chemistry — Analytical Chemistry

Research Progress on Molecularly Imprinted Materials for the Screening and Identification of Organic Pollutants Organic pollutants, distinguished by their persistence and bioaccumulation in the environment, pose significant ecological and health threats that surpass those of traditional pollutants. Crucial to understanding their environmental behavior, health risks, and mitigation strategies, is the screening and identification of these pollutants. This process indispensably employs functional materials, among which molecularly imprinted polymers (MIPs) prove to be particularly advantageous because of their specific recognition capabilities and extensive application range. This review presents cutting-edge techniques and strategies for the fabrication of MIPs, including surface imprinting techniques and dummy molecular strategies. It encapsulates the last five years’ advancements in MIP research within the domains of sample pretreatment, as well as optical and electrochemical sensing analysis. The objective of this discourse is to potentially foster the evolution of MIP technology and establish the groundwork for its transition from lab-scale to commercial production. Molecularly imprinted polymer ; Pollutant ; Molecular imprinting ; Identification (biology) ; Environmental science ; Environmental chemistry ; Chemistry ; Organic chemistry Analytical chemistry methods development ; Electrochemical Analysis and Applications ; Radioactive element chemistry and processing
Authors: Yi Li | Qian Shen | Feng Lu | Chuanlong Zhang | Xiaochen Jiang | Fudong Liu | Bo Pang
Source: Frontiers in Immunology (review, 2024-10-11)
Field: Materials Science — Biomaterials

A nanoscale natural drug delivery system for targeted drug delivery against ovarian cancer: action mechanism, application enlightenment and future potential Ovarian cancer (OC) is one of the deadliest gynecological malignancies in the world and is the leading cause of cancer-related death in women. The complexity and difficult-to-treat nature of OC pose a huge challenge to the treatment of the disease, Therefore, it is critical to find green and sustainable drug treatment options. Natural drugs have wide sources, many targets, and high safety, and are currently recognized as ideal drugs for tumor treatment, has previously been found to have a good effect on controlling tumor progression and reducing the burden of metastasis. However, its clinical transformation is often hindered by structural stability, bioavailability, and bioactivity. Emerging technologies for the treatment of OC, such as photodynamic therapy, immunotherapy, targeted therapy, gene therapy, molecular therapy, and nanotherapy, are developing rapidly, particularly, nanotechnology can play a bridging role between different therapies, synergistically drive the complementary role of differentiated treatment schemes, and has a wide range of clinical application prospects. In this review, nanoscale natural drug delivery systems (NNDDS) for targeted drug delivery against OC were extensively explored. We reviewed the mechanism of action of natural drugs against OC, reviewed the morphological composition and delivery potential of drug nanocarriers based on the application of nanotechnology in the treatment of OC, and discussed the limitations of current NNDDS research. After elucidating these problems, it will provide a theoretical basis for future exploration of novel NNDDS for anti-OC therapy. Nanocarriers ; Medicine ; Drug delivery ; Drug ; Targeted drug delivery ; Targeted therapy ; Ovarian cancer ; Cancer ; Pharmacology ; Nanotechnology ; Internal medicine Nanoparticle-Based Drug Delivery ; Cancer Mechanisms and Therapy ; Phytochemical compounds biological activities
Authors: Ananya Kashyap | Madhubala Kumari | Arnika Singh | Koel Mukherjee | Dipak Maity
Source: Biomedical Materials (review, 2024-03-12)
Field: Materials Science — Biomaterials

Current development of theragnostic nanoparticles for women’s cancer treatment In the biomedical industry, nanoparticles (NPs-exclusively small particles with size ranging from 1-100 nanometres) are recently employed as powerful tools due to their huge potential in sophisticated and enhanced cancer theragnostic (i.e. therapeutics and diagnostics). Cancer is a life-threatening disease caused by carcinogenic agents and mutation in cells, leading to uncontrolled cell growth and harming the body's normal functioning while affecting several factors like low levels of reactive oxygen species, hyperactive antiapoptotic mRNA expression, reduced proapoptotic mRNA expression, damaged DNA repair, and so on. NPs are extensively used in early cancer diagnosis and are functionalized to target receptors overexpressing cancer cells for effective cancer treatment. This review focuses explicitly on how NPs alone and combined with imaging techniques and advanced treatment techniques have been researched against 'women's cancer' such as breast, ovarian, and cervical cancer which are substantially occurring in women. NPs, in combination with numerous imaging techniques (like PET, SPECT, MRI, etc) have been widely explored for cancer imaging and understanding tumor characteristics. Moreover, NPs in combination with various advanced cancer therapeutics (like magnetic hyperthermia, pH responsiveness, photothermal therapy, etc), have been stated to be more targeted and effective therapeutic strategies with negligible side effects. Furthermore, this review will further help to improve treatment outcomes and patient quality of life based on the theragnostic application-based studies of NPs in women's cancer treatment. Materials science ; Nanotechnology ; Cancer ; Nanoparticle ; Cancer treatment ; Medical physics ; Medicine ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Vijaya Jyothi Mallela | Mithun Rudrapal | DSNBK Prasanth | Praveen Kumar Pasala | Atul R. Bendale | Soumya Bhattacharya | Sahar M. Aldosari | Johra Khan
Source: Frontiers in Chemistry (article, 2024-12-13)
Field: Chemistry — Analytical Chemistry

Lotus seed (Nelumbinis semen) extract: anticancer potential and chemoprofiling by in vitro, in silico and GC-MS studies Lotus seeds, also known as Nelumbinis semen, has been utilized for over 7,000 years as vegetable, functional food and medicine. In this study, we primarily investigated the anticancer effects of lotus seed extracts, particularly of the methanolic extract (MELS) on cell proliferation inhibition, apoptosis induction and cell cycle arrest in ovarian cancer cell lines. Further, we studied the phytochemical composition of the MELS by gas chromatography-mass spectrometry (GC-MS) analysis. Additionally, molecular docking was performed in order to substantiate the <i>in vitro</i> anticancer effect by <i>in silico</i> inhibitory study of human survivin protein. Our <i>in vitro</i> study demonstrated significant inhibition of SKOV3 (IC<sub>50</sub>: 79.73 ± 0.91), A2780 (IC<sub>50</sub>: 100.18 ± 2.42), SKOV3-CisR (IC<sub>50</sub>: 115.87 ± 2.2) and A2780-CisR (IC<sub>50</sub>: 138.86 ± 2.46) cells by MELS, compared to acetone, petroleum ether, n-hexane extracts, and the standard drug, cisplatin. Furthermore, MELS resulted in a substantial increase in apoptosis cell count to 78% in A2780-CisR cells and 82% in SKOV3-CisR cells, whereas a significant reduction in the G1 and G2/M phases of cells treated with MELS when compared to the control group. To identify the potential phytocompounds present in the MELS, we conducted GC-MS analysis, which led to the identification of 14 compounds. Molecular docking analysis revealed that oleic acid, stigmast-5-en-3-ol, phytol and glyceryl linolenate exhibited remarkable binding affinities of -6.1, -5.9, -5.8 and -5.6 kcal/mol, respectively against survivin. Our findings suggest that certain phytochemicals presented above found in MELS may have therapeutic potential for management of ovarian cancer. Chemistry ; Phytochemical ; Chromatography ; Pharmacology ; Biochemistry ; Biology Chromatography in Natural Products ; Medicinal Plant Pharmacodynamics Research ; Computational Drug Discovery Methods
Authors: Teresa Pinheiro | L.C. Alves | António Matos | Isabel Correia | João Costa Pessoa | Fernanda Marques
Source: Metallomics (article, 2024-11-01)
Field: Materials Science — Biomaterials

Cellular targets of cytotoxic copper phenanthroline complexes: a multimodal imaging quantitative approach in single PC3 cells Metal complexes are emerging as promising alternatives to traditional platinum-based cancer treatments, offering reduced side effects. However, understanding their cellular uptake and distribution and quantifying their presence at the single cell level remains challenging. Advanced imaging techniques, including transmission electron microscopy, synchrotron radiation X-ray fluorescence, and energetic ion beam-based nuclear microscopy (scanning transmission ion microscopy, particle-induced X-ray emission, elastic backscattering spectrometry), allow detailed high-resolution visualization of structure and morphology, high sensitivity for elemental detection with quantification within single cells, and the construction of 3D models of metal distribution, positioning them as powerful tools for assessing the cellular uptake and compartmentalization of complexes. Three Cu(II) complexes [Cu(phen)2(H2O)](NO3)2 (1), [Cu(Me2phen)2(NO3)]NO3 (2) and [Cu(amphen)2(H2O)](NO3)2 (3), (phen = 1,10-phenanthroline, Me2phen = 4,7-dimethyl-1,10-phen, amphen = 5-amino-phen) were investigated for Cu uptake and distribution in PC3 prostate cancer cells. All complexes show significant Cu uptake regardless of media concentration. Cu concentrations in the cytoplasm and nucleus are similar between treatments. Complexes 1 and 3 concentrate Cu in the nuclear region and show a vesicle-like pattern around the nucleus, while 2 shows a dispersed cytoplasmic pattern with large vesicles. The 3D models confirm that Cu is not retained at the plasma membrane, with complex 1 targeting the nucleus and 2 remaining in the cytoplasm. These results highlight the importance of quantifying metal distribution and correlating it with structural changes to understand the relevance of the ligand in the mechanisms of cellular uptake and targeting, crucial for the development of effective metal-based cancer therapies. Phenanthroline ; Chemistry ; Copper ; Cytotoxic T cell ; Combinatorial chemistry ; Biophysics ; Nanotechnology ; Biochemistry ; Materials science ; Crystallography ; Biology ; In vitro ; Organic chemistry Nanoparticle-Based Drug Delivery
Authors: Jianpeng Li | Kaihang Sun | Jinyu Huang | Yongheng Jia | Shufang Zhao | Young Dok Kim | Han Li | Baojun Li | Jie Feng | Zhongyi Liu | Zhikun Peng
Source: Nano Research (article, 2024-12-16)
Field: Chemistry — Inorganic Chemistry

Confined metal-acid units for boosting benzene hydroalkylation via efficient activation of key intermediate Precisely tuning the micro-nanoscale characteristics and synergistic effect of metal-acid sites to regulate the distribution of hydroconversion products are significant but challenging. The protonated carbocation intermediates triggered by tandem reaction on metal-acid region hinder target product formation due to their high reactivity and instability. Supported M/Zeolite hydroconversion catalysts, which often excel in simple synthesis, ease of separation and recyclability. However, they usually consist of sterically unconstrained metal centers which are isolated from acid sites, only providing limited coupling-selectivity to target product. Herein, metal nanoparticles enveloped in acidic zeolite frameworks were developed and used for investigating the process of hydroalkylation of benzene to cyclohexylbenzene. We show that appropriate metal encapsulation comprising adequate efficient metal-acid units successfully avoids the more thermodynamically favorable hydrogenation of cyclohexene to cyclohexane, but steers to alkylation of cyclohexene with benzene to cyclohexylbenzene. This resulted in the highest cyclohexylbenzene yield of 47.7% among the reported work, and surpassed the performance of all supported M/Zeolite catalysts. Experimental and theoretical results supported that the abundant bifunctional metal-acid units enhance the activation frequency and probability of intermediate cyclohexene. This work might provide insights for the integration strategy of dual active site and guidance for the construction of efficient “metal-acid balance” in tandem reactions. Boosting (machine learning) ; Benzene ; Key (lock) ; Metal ; Materials science ; Nanotechnology ; Chemistry ; Computer science ; Metallurgy ; Organic chemistry ; Artificial intelligence ; Computer security Asymmetric Hydrogenation and Catalysis
Authors: Khong Trong Quan | Emily A. Smith | Karen Wendt | Masoumeh Dalilian | Ekaterina I. Goncharova | Isaac Brownell | Robert H. Cichewicz | Curtis J. Henrich | John A. Beutler | Barry R. O’Keefe | Lin Du
Source: Journal of Natural Products (article, 2024-07-12)
Field: Chemistry — Organic Chemistry

Chemoreactive 2,5-Diketopiperazines from a <i>Penicillium</i> sp., Structure Revision of Reported Analogues and Proposed Facile Transformation Pathways Merkel cell carcinoma (MCC) is a rare and aggressive cutaneous cancer. Two new prenylated indole 2,5-diketopiperazine alkaloids, brevianamides E1 (<b>1</b>) and E2 (<b>2</b>), were isolated from a <i>Penicillium</i> fungus. Both compounds showed moderate cytotoxic activity against select MCC cell lines (i.e., MCC13, MKL-1, UISO, and WaGa) in the low micromolar range. The relative and absolute configurations of <b>1</b> and <b>2</b> were determined by combined approaches, including NOESY spectroscopy, DFT ECD and DP4 plus calculations, and Marfey's reaction. Literature research and the comparison of NMR and ECD data led to the structure revision of three previously reported natural analogues, notoamides K and P and asperversiamide L. The structurally unstable <b>1</b> and <b>2</b> underwent steady interconversion under neutral aqueous conditions. Investigation of the degradation of <b>2</b> in acidic methanol solutions led to the identification of a new methoxylated derivative (<b>6</b>) and two new ring-opened products (<b>7</b> and <b>8</b>) with the rearranged, elongated, 4-methylpent-3-ene side chain. The facile transformation of <b>2</b> to <b>7</b> and <b>8</b> was promoted by the intrinsic impurity (i.e., formaldehyde) of HPLC-grade methanol through the aza-Cope rearrangement. Diketopiperazines ; Transformation (genetics) ; Stereochemistry ; Chemistry ; Biochemistry Synthesis and Biological Evaluation ; Cancer therapeutics and mechanisms ; Quinazolinone synthesis and applications
Authors: Changxue Gu | Chau Ming So
Source: Advanced Science (article, 2024-03-14)
Field: Chemistry — Organic Chemistry

Regio‐ and Chemoselective Palladium‐Catalyzed Additive‐Free Direct C─H Functionalization of Heterocycles with Chloroaryl Triflates Using Pyrazole‐Alkyl Phosphine Ligands A series of new pyrazole-alkyl phosphine ligands with varying cycloalkyl ring sizes that enable additive-free regio- and chemoselective C─H arylation of heterocycles are reported. Excellent α/β selectivity of various heterocycles such as benzo[b]thiophene, thiophene, furan, benzofuran, and thiazole can be achieved using these ligands, along with excellent chemoselectivity of C─Cl over C─OTf of chloroaryl triflates. Mechanistic studies supported by both experimental findings and density functional theory calculations indicate that the pyrazole phosphine ligands with optimal ring sizes allow the reaction to proceed with a lower energy barrier via a concerted metalation-deprotonation pathway. Pyrazole ; Chemoselectivity ; Chemistry ; Thiophene ; Phosphine ; Palladium ; Benzofuran ; Furan ; Selectivity ; Alkyl ; Combinatorial chemistry ; Catalysis ; Medicinal chemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques