jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Noor Alhuda Dakel khalaf | Hiba Ali Hasan | Karima F. Ali | Wesen Adel Mehdi
Source: Al Mustansiriyah Journal of Pharmaceutical Sciences (article, 2024-07-09)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, Docking Study and Biological Activates of New 3-Aminorhodanine Derivatives Abstract: Increase in fatalities among cancer patients is one of untreated facts and today cancer remains one of the main health issues. The most common cause of cancer death is lung cancer. Rhodanine has been recognized as a privileged scaffold in medicinal chemistry due to its well-known ability to demonstrate a broad range of biological activities, and most of its derivatives exhibited remarkable anticancer activity in the (μg/mL) concentration range, while causing negligible cytotoxicity to normal cells. New N- and 5- disubstituted aminorhodanine derivatives were synthesized by Schiff base and Knoevenagel condensation reactions over two consecutive steps. Human cancer cells and Hdfn (human dermal fibroblasts isolated from neonatal foreskin) cells line, were used to evaluate the synthesized compounds’ activity by MTT assay. The new compounds revealed higher anticancer activity against A549 lung cells cancer when compared with reference drug Erlotinib (anticancer drug) and determined no toxicity or safety on normal cell. Among the tested compounds, 2b2 compound show potent anticancer activity which have IC50 about (55.8 μg/mL). Docking (animal) ; Characterization (materials science) ; Chemistry ; Combinatorial chemistry ; Computational biology ; Computer science ; Nanotechnology ; Materials science ; Biology ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Nadine M. Qalalweh
Source: Palestinian medical and pharmaceutical journal/Palestinian medical & pharmaceutical journal (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

Targeting Drug-Resistant Bacteria: The Promise of Oxazole-Based Antibacterial Agents and their structure-activity relationships (SAR): Review The emergence of drug resistance has led to an unfulfilled medical demand for the creation of novel antibiotic classes. Developing novel antibacterial drugs with fresh modes of action is still a top priority everywhere. Oxazoles are heterocyclic scaffolds made of five members that include oxygen and nitrogen atoms separated by one carbon can easily attach to different enzymes and receptors in biological systems through various non-covalent interactions and exhibit a variety of pharmacological properties, including antioxidants, antitubercular, antimalarial, anti-HIV, antibacterial, antifungal, anticancer, anti-inflammatory, and analgesic effects. The study of oxazole-based derivatives as therapeutic medicines has been a highly active area of research, resulting in multiple significant accomplishments. Many oxazole compounds have been extensively used as clinical medications or candidates for treating various medical conditions. These compounds have demonstrated significant development potential and wide-ranging therapeutic properties. Recently, the use of these heterocyclic nuclei as building blocks for creating new chemical compounds in the field of medical and pharmaceutical chemistry has significantly increased on a global scale. Internationally, there is ongoing research focused on identifying Oxazole-based compounds that have potential as highly effective therapeutic drugs. The current study centers on the advances made recently in the field of medicinal chemistry to identify different chemical structures as possible antimicrobial medicines. This review also covered the structure-activity relationships (SAR) investigations related to these structures and the design of these derivatives. Bacteria ; Oxazole ; Drug ; Computational biology ; Pharmacology ; Microbiology ; Combinatorial chemistry ; Biology ; Chemistry ; Stereochemistry ; Paleontology Synthesis of β-Lactam Compounds ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Authors: Yang Qi | Ying Zheng | Yi Feng | Jie Ding | Maoshuai Li | Shouying Huang | Mei‐Yan Wang | Xinbin Ma
Source: ChemCatChem (article, 2024-10-27)
Field: Chemistry — Inorganic Chemistry

Balanced Rh<sup>+</sup>‐Rh<sup>0</sup> Sites over Rh Clusters Enhance Heterogeneous Hydroformylation of Aldehyde Abstract Controlling the metal geometric and electronic structure is of significance in developing efficient catalysts for heterogeneous hydroformylation. This study examines the structural sizes of Rh and Rh + ‐Rh 0 distribution to construct a highly active catalyst for formaldehyde hydroformylation. The active sites for hydroformylation require several Rh n atoms, while single‐atom Rh can solely catalyze hydrogenation. The highest activity was achieved on Rh nanoclusters (0.95 nm), giving a TOF of 191 h −1 and selectivity of 82% for glycolaldehyde formation. The tunability of the electronic properties of Rh nanoclusters and the synergistic interaction between Rh + and Rh 0 are essential for enhanced activity. Pseudo‐ in situ FT‐IR analysis elucidated that formaldehyde adsorbed on Rh nanocluster prefers to produce glycolaldehyde via hydroformylation, while formaldehyde adsorbed on isolated Rh δ+ sites tends to form methanol via hydrogenation. This study provides a new insight into the design of heterogeneous catalysts and guidance for understanding the reaction mechanism for aldehydes/olefins hydroformylation. Hydroformylation ; Aldehyde ; Rhodium ; Chemistry ; Catalysis ; Heterogeneous catalysis ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science
Authors: Atukuri Dorababu
Source: RSC Medicinal Chemistry (review, 2024-11-14)
Field: Chemistry — Organic Chemistry

Development of diarylpyrimidine derivatives (&amp; other heterocycles) as HIV-1 and WT RT inhibitors Reverse transcriptase (RT) is an enzyme encoded by the genetic material of retroviruses. Viruses such as HIV and hepatitis B employ an enzyme reverse transcriptase (RT) to generate complementary DNA from the RNA template during reverse transcription. Thus, viruses replicate their genomes and proliferate within the host genome. In particular, researchers are concerned about the pathogenic viruses that cause numerous diseases through this mechanism. The retroviruses that cause diseases in humans include human immunodeficiency virus (HIV), which causes AIDS, and human T-cell lymphotropic virus I (HTLV-1), which causes leukemia. HIV has been the most devastating health problem for decades. The number of recorded HIV cases was found to be approximately 39 million worldwide in 2022. Acquired immune deficiency syndrome (AIDS), most devastating disease caused by HIV-1 needs potent antiretroviral therapy for treatment. Among the effective treatments for AIDS, NNRTIs are key drugs in highly active antiretroviral therapy (HAART). Heterocyclic small molecules play an important role in drug discovery for treatment of HIV-1 infection. Particularly, diarylpyrimidines class of drugs have shown promising activity. In this review, anti-HIV-1 activity and RT inhibitory activity of heterocycle small molecules focusing mostly on diarylpyrimidines was discussed. Furthermore, structure-activity relationship was discussed emphasizing most potent molecules. Human immunodeficiency virus (HIV) ; Chemistry ; Pharmacology ; Combinatorial chemistry ; Medicine ; Virology Sulfur-Based Synthesis Techniques ; HIV/AIDS drug development and treatment ; Click Chemistry and Applications
Authors: Priscilla Freddi | Natalia Álvarez | Gianella Facchin | Antonio J. Costa‐Filho
Source: Inorganics (article, 2024-11-26)
Field: Chemistry — Spectroscopy

Interaction of Phenanthroline-Containing Copper Complexes with Model Phospholipid Membranes Medicinal Inorganic Chemistry has provided oncology with metallodrugs for cancer treatment, including several promising candidate drugs. In particular, copper(II) coordination compounds with phenanthroline stand out as potential anticancer agents. In this work, we used Differential Scanning Calorimetry and Electron Spin Resonance to investigate the interaction of the copper phenanthroline complexes [Cu(phen)]2+ and [Cu(L-dipeptide)(phenanthroline) (L-dipeptide: L-Ala-Gly and L-Ala-Phe)) with model lipid membranes (1,2-dipalmitoyl-sn-glycero-3-phosphocholine, DPPC, and 1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt, DPPG). Our results showed that the complexes interact with the membrane models, fluidizing them. The [Cu(phen)]2+ presented a different localization than the free ligand phen. The dipeptide modulated the localization of the complex in the membrane and the modifications induced in the physicochemical properties of the lipid vesicles. A stronger interaction with DPPG anionic membranes was observed, which mimic membranes with negatively charged surfaces, as found on several tumor cells. Copper ; Membrane ; Phenanthroline ; Phospholipid ; Chemistry ; Combinatorial chemistry ; Biochemistry ; Inorganic chemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Lipid Membrane Structure and Behavior ; Supramolecular Chemistry and Complexes
Authors: Lidia Ślusarczyk | Klaudia Rząd | Grzegorz Niedzielski | Mikołaj Gurba | Jose Chavez | Luca Ceresa | Joseph Kimball | Ignacy Gryczyński | Zygmunt Gryczyński | Mariusz Gagoś | James Hooper | Arkadiusz Matwijczuk
Source: Scientific Reports (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies We present a comprehensive spectroscopic study supported by theoretical quantum chemical calculations conducted on a molecular system (4-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1,3-diol (C1) and the antibiotic Amphotericin B (AmB)) that exhibits highly synergistic properties. We previously reported the strong synergism of this molecular system and now wish to present related stationary measurements of UV-Vis absorption, fluorescence, and fluorescence anisotropy in a polar, aprotic solvent (DMSO and a PBS buffer), followed by time-resolved fluorescence intensity and anisotropy decay studies using different ratios of the selected 1,3,4-thiadiazole derivative to Amphotericin B. Absorption spectra measured for the system revealed discrepancies in terms of the shapes of absorption bands, particularly in PBS. Fluorescence emission spectra revealed that the addition of C1 molecules triggered significant changes in the emission spectra of the system. Measurements of the fluorescence lifetimes and fluorescence anisotropy supported by synchronous spectra clearly showed evidence of disaggregation. The AmB molecular aggregates indicated interaction of C1 with the antibiotic at points responsible for the formation of dimer structures. The spectroscopic results were further corroborated, analyzed, and interpreted using the methods of quantum mechanical modelling. Analyses based on the density functional tight-binding and time-dependent density functional theory confirmed that molecular interactions between "small" molecules and AmB lead to a significant increase in the clinical efficacy of the antibiotic. Fluorescence ; Dimer ; Density functional theory ; Absorption (acoustics) ; Chemistry ; Absorption spectroscopy ; Derivative (finance) ; Molecule ; Fluorescence anisotropy ; Anisotropy ; Fluorescence spectroscopy ; Emission spectrum ; Photochemistry ; Spectral line ; Computational chemistry ; Materials science ; Organic chemistry Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and Biological Evaluation
Authors: Peregrine C. G. Greenhope | Joshua Loh | Katie Gilmour | Meng Zhang | Luke Haworth | Ming Xie | Martyn Dade‐Robertson | Yunhong Jiang
Source: Cellulose (article, 2024-07-01)
Field: Materials Science — Biomaterials

Silicon-infused bacterial cellulose: in situ bioprocessing for tailored strength and surface characteristics Abstract In this study we investigate the use of in situ bioprocessing for the production and surface modification of bacterial cellulose (BC) with silicon additives. The surface properties and tensile strength of the BC were studied and compared with plain BC. The effect the modification exhibited on the survivability of the bacteria was assessed by optical density measurements and found that the addition of the modification marginally slowed growth in the case of Tetramethyl orthosilicate (TMOS) and did not affect the growth in the case of Tetraethyl orthosilicate (TEOS). Characterisation of the modified BC was carried out using FTIR, EDX and confirmed the presence of silicon in the material. The width of fibres in the microstructure of BC was measured using SEM. Two different silicon modifications were used to modify the BC, it was shown that the TMOS modification decreased the tensile strength but that the TEOS increased the tensile strength of the BC fibres compared to plain BC. In addition, we found that the washing conditions of 1% NaOH (w/v), industrial methylated spirit (IMS), and deionised water (DI) showed some impact on the properties of the samples, particularly the IMS produced a reduced contact angle in the modified samples. However, the contact angle increased in the case of TEOS modification with the NaOH wash. In conclusion this study shows a novel method of modifying BC materials in-situ using silicon additives for increased tensile strength and the potential for tuneable hydro interactions. Bioprocess ; In situ ; Cellulose ; Bacterial cellulose ; Materials science ; Silicon ; Chemical engineering ; Nanotechnology ; Composite material ; Chemistry ; Metallurgy ; Engineering ; Organic chemistry Advanced Cellulose Research Studies ; Enzyme Production and Characterization ; Electrospun Nanofibers in Biomedical Applications
Authors: Yuquan Li | Yuqi Xiong | Ming Kang | Fengmei Yu | A. Lu
Source: Polymers (article, 2024-10-07)
Field: Materials Science — Polymers and Plastics

Quantitative Study on Reinforcing Mechanism of Nanofiller Network in Silicone Elastomer Based on Fluorescence Labeling Technology Although there have been many theoretical studies on the enhancement effect of nanofiller networks and their interaction with elastomer molecular chains on the mechanical properties of elastomers, its mechanism description is still not completely clear. One of the main obstacles is the lack of quantitative characterization techniques and corresponding theoretical models for the three-dimensional morphology of complex nanofiller networks. In this paper, the precipitated silica-filled silicone rubber was studied by fluorescence labeling combined with laser scanning confocal microscopy, and the real three-dimensional images of dispersion and aggregation structure of filled rubber systems were obtained. The microstructure evolution of nano-particle aggregates caused by the increase in the filler volume fraction was quantitatively described, and the reinforcement mechanism of elastomers with a distribution of aggregates and filler networks composed of nanoparticles was studied. Furthermore, a nano-composite reinforcement model based on volume fraction, particle shape, interaction, and filler dispersion has been proposed. Elastomer ; Materials science ; Silicone rubber ; Volume fraction ; Composite material ; Natural rubber ; Dispersion (optics) ; Microstructure ; Particle (ecology) ; Composite number ; Silicone ; Nanoparticle ; Nanocomposite ; Nanotechnology Polymer Nanocomposites and Properties ; Polymer Nanocomposite Synthesis and Irradiation ; Carbon Nanotubes in Composites
Authors: B. P. Chauhan | Urja B. Solanki | Yogesh Shukla | Amar A. Sakure
Source: Journal of Advances in Biology & Biotechnology (article, 2024-06-24)
Field: Chemistry — Analytical Chemistry

Phenol Profiling of Brinjal (Solanum melongena L.) Leaves by LC-MS Lab experiment was carried out at Department of Agricultural Biotechnology of Anand agricultural university, Anand, Gujarat during 2023-24. Study on phenol profiling was carried out by Liquid Chromatography Mass spectrometry (LC-MS) method. Experimental materials for phenol profiling, fresh leaves of 28 genotypes of brinjal along with parents AB 15-06 (P1) and GRB 5 (P2) selected after three months of transplanting. Total 20 phenolic acids used as standard were; salicylic acid, gallic acid, hydroquinone, esculin hydrate, pyrocatechol, methylumbelliferone, umbelliferon, quercetin, coumaric acid, caffeic acid, chlorogenic acid, ferulic acid, cinnamic acid, syringaldehyde, fraxetin, 4-hydroxy cinnamaldehyde, aminobenzoic acid, catechin hydrate, sinapic acid and epigallocatechin gallate. Out of Twenty, seven (ferrulic aicd, caffeic acid, epigallocatechin gallate, quercetin, salicylic acid, syringaldehyde, chlorogenic acid) phenolic compounds were found to be present in detectable quantities in brinjal leaves. Melongena ; Solanum ; Phenol ; Horticulture ; Biology ; Chromatography ; Chemistry ; Organic chemistry Spectroscopy and Chemometric Analyses ; Agricultural Practices and Plant Genetics
Authors: Aleksandra Golonko | Adam Olichwier | Adam Paszko | Renata Świsłocka | Łukasz Szczerbiński | W. Lewandowski
Source: Materials (article, 2024-05-24)
Field: Materials Science — Biomaterials

Biomaterials in Cancer Therapy: Investigating the Interaction between Kaempferol and Zinc Ions through Computational, Spectroscopic and Biological Analyses A complex of the natural flavonoid kaempferol with zinc (Kam-Zn) was synthesized, and its physicochemical properties were investigated using spectroscopic methods such as Fourier transform infrared spectroscopy (FT-IR), ultraviolet-visible (UV-Vis) spectroscopy and theoretical chemistry. Biological studies were conducted to evaluate the cytotoxic and antiproliferative effects of these complexes on MCF-7 breast cancer cells. Treatment with Kam 100 µM (84.86 ± 7.79%; 64.37 ± 8.24%) and Kam-Zn 100 µM (91.87 ± 3.80%; 87.04 ± 13.0%) showed no significant difference in proliferation between 16 h and 32 h, with the gap width remaining stable. Both Kam-Zn 100 μM and 200 μM demonstrated effective antiproliferative and cytotoxic activity, significantly decreasing cell viability and causing cell death and morphology changes. Antioxidant assays revealed that Kam (IC50 = 5.63 ± 0.06) exhibited higher antioxidant potential compared to Kam-Zn (IC50 = 6.80 ± 0.075), suggesting that zinc coordination impacts the flavonoid's radical scavenging activity by the coordination of metal ion to hydroxyl groups. Computational studies revealed significant modifications in the electronic structure and properties of Kam upon forming 1:1 complexes with Zn<sup>2+</sup> ions. Spectroscopy analyses confirmed structural changes, highlighting shifts in absorption peaks and alterations in functional group vibrations indicative of metal-ligand interactions. FT-IR and UV-Vis spectra analysis suggested that Zn coordinates with the 3-OH and 4C=O groups of ligand. These findings suggest that the Kam-Zn complex exhibits interesting antiproliferative, cytotoxic and modified antioxidant effects on MCF-7 cells, providing valuable insights into their structural and anticancer properties. Cancer therapy ; Zinc ; Kaempferol ; Materials science ; Nanotechnology ; Cancer ; Chemistry ; Medicine ; Metallurgy ; Biochemistry ; Internal medicine ; Quercetin Nanoparticle-Based Drug Delivery ; Molecular Sensors and Ion Detection ; thermodynamics and calorimetric analyses
Authors: Aida Šermukšnytė | Maryna Stasevych | Olena Komarovska‐Porokhnyavets | Viktor Zvarych | Eglė Jakubauskienė | Kristina Kantminienė | Ingrida Tumosienė
Source: Biomolecules (article, 2024-11-28)
Field: Chemistry — Organic Chemistry

Novel Antimicrobial and Antitumor Agents Bearing Pyridine-1,2,4-triazole-3-thione-hydrazone Scaffold: Synthesis, Biological Evaluation, and Molecular Docking Investigation A series of target 4-substituted-5-(2-(pyridine-2-ylamino)ethyl)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thiones and their chloro analogs <b>7</b>-<b>21</b> were synthesized in a reaction of the selected aldehydes with the corresponding 4-amino-1,2,4-triazole-3-thiones <b>5</b> and <b>6</b>, which were obtained from 3-(pyridin-2-ylamino)propanoic acid (<b>3</b>) or 3-((5-chloropyridin-2-yl)amino)propanoic acid (<b>4</b>), respectively, with thioacetohydrazide. The antibacterial and antifungal activities of the synthesized hydrazones were screened against the bacteria <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, and <i>Mycobacterium luteum</i> and the fungi <i>Candida tenuis</i> and <i>Aspergillus niger</i> by agar diffusion and serial dilution methods. 4-Amino-5-(2-((5-chloropyridin-2-yl)amino)ethyl)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione (<b>6</b>) and 4-(benzylideneamino)-5-(2-(pyridin-2-ylamino)ethyl)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione (<b>7</b>) were identified as exceptionally active (MIC 0.9 µg/mL) against the fungus <i>C. tenuis.</i> 5-Chloropyridine derivatives bearing 4-benzylidene <b>8</b>, 2-nitrobenzylidene <b>10</b>, pyridinylmethylene <b>16</b>, and 4-methylthiobenzylidene <b>21</b> moieties showed very high antibacterial activity (MIC 3.9 µg/mL) against the <i>M. luteum</i> strain. The cell viability screening of the synthesized compounds using triple-negative breast cancer MDA-MB-231 and glioblastoma U-87 cell lines by MTT assay identified three active hydrazones, of which 5-(2-(pyridin-2-ylamino)ethyl)-4-((pyridin-3-ylmethylene)amino)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione (<b>15</b>) had the highest effect on the viability of cells (IC<sub>50</sub> value 39.2 ± 1.7 μM against MDA-MD-231). The in silico molecular modeling results suggested that these three most active hydrazones might have influenced the mitogen-activated protein kinase pathway through the inhibition of BRAF and MEK serine-threonine protein kinases. 5-(2-((5-Chloropyridin-2-yl)amino)ethyl)-4-((4-(methylthio)benzylidene)amino)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione (<b>21</b>) demonstrated the highest affinity among them. Chemistry ; Antibacterial activity ; Hydrazone ; Pyridine ; Antimicrobial ; Propanoic acid ; Triazole ; Stereochemistry ; Medicinal chemistry ; Bacteria ; Organic chemistry ; Biology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds