jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Asmaa Aboelnaga | Eman El-Sayed Ebead | Ekhlass Nassar | Mohamed M Naguib | Mahmoud F. Ismail
Source: Future Medicinal Chemistry (article, 2024-09-16)
Field: Chemistry — Organic Chemistry

Ultrasonic-assisted synthesis and antitumor evaluation of novel variant heterocyclic compounds based on piperidine ring <b>Aim:</b> This work explores the eco-friendly synthesis of various heterocycles from a piperidine-based compound (<b>1</b>) and explore their potential as antitumor agents.<b>Materials & methods:</b> Ultrasonic irradiation was used to synthesize heterocycles like pyridone, thiophene and coumarin, with computational tools analyzing stability and biological interactions.<b>Results:</b> Compounds <b>9</b> and <b>14</b> exhibit strong cytotoxic activity, surpassing doxorubicin. Compounds <b>2</b>, <b>6</b>, <b>10</b> and <b>13</b> exhibited intermediate activity, while compounds <b>3</b>, <b>7</b> and <b>12</b> had minimal effects. Docking studies suggest potential ADORA1 receptor interaction. Computational tools analyze stability and interaction with biological systems, revealing potential antitumor mechanisms.<b>Conclusion:</b> Green synthesis of diverse heterocycles yielded potent antitumor agents (compounds <b>9</b> & <b>14</b>). DFT and Docking studies suggest interaction with ADORA1 receptor, a potential mechanism. Piperidine ; Ring (chemistry) ; Combinatorial chemistry ; Chemistry ; Organic chemistry Synthesis and biological activity ; Synthesis and Biological Evaluation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Azhar H. Ali | Mohanad Saleh | Qusay Abdulazahra Yaqoob | Shakir M. Saied | Mohammed Sami Hasan | Khalid Owaid | Basma A.A. Balboul | Heba G. Abdelzaher | M. A. Abdelzaher | Alaa Muqbil Alsirhani
Source: Journal of Genetic Engineering and Biotechnology (article, 2024-12-24)
Field: Chemistry — Organic Chemistry

Comprehensive evaluation of antibacterial and anticancer activities from indole butanoic acid Focus of this study is on the use of the hydrazone compound (3) (N-(4-bromobenzylidene)-4-(1H-indol-3-yl) butane hydrazide), which was previously prepared from the reaction of the compound p-bromobenzaldehyde with the corresponding hydrazide (2), as an intermediate compound for the synthesis of azetidine, thiazolidine, tetrazole, oxadiazole and phthalazine heterocyclic compounds through its reaction with some cyclic reagents and catalysts such as chloro acetyl chloride, thioglycolic acid, sodium-azid, lead dioxide and Hydrogen chloride gas. The prepared compounds were characterized using physical properties and also spectroscopic methods such as infrared spectroscopy, nuclear magnetic resonance spectra of the proton and the isotope of carbon<sup>13</sup> as well as mass spectrometry, which accurately identified the proposed structures of the prepared compounds. The identity of the prepared compounds was determined using physical and spectroscopic properties, where infrared and <sup>1</sup>HNMR spectroscopy of the proton as well as carbon<sup>13</sup> were used in addition to using mass spectrometry to verify the validity of the prepared structures. Conclusions: Also, the biological antibacterial evaluation of the compounds (4-8) was conducted and it gave a good result compared to the drug (8) used as a reference for the control, The MTT test was performed on the healthy and cancerous cells of the compounds (4,5,8) and gave an excellent result for the compound (8). Indole test ; Chemistry ; Pharmacology ; Computational biology ; Biology ; Stereochemistry Synthesis of Indole Derivatives ; Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents
Authors: Archana Bharti Sonkar | Abhishek Verma | Sneha Yadav | Rohit Kumar | Jyoti Singh | Amit K. Keshari | Soniya Rani | Anurag Kumar | Dharmendra Kumar | Neeraj Kumar Shrivastava | Shubham Rastogi | Mariam K. Alamoudi | Mohd Nazam Ansari | Abdulaziz S. Saeedan | Gaurav Kaithwas | Sudipta Saha
Source: Cancer Cell International (article, 2024-06-26)
Field: Chemistry — Organic Chemistry

Antiproliferative effect of indeno[1,2-d]thiazolo[3,2-a]pyrimidine analogues on IL-6 mediated STAT3 and role of the apoptotic pathway in albino Wistar rats of ethyl carbamate-induced lung carcinoma: In-silico, In-vitro, and In-vivo study Lung cancer (LC) ranks second most prevalent cancer in females after breast cancer and second in males after prostate cancer. Based on the GLOBOCAN 2020 report, India represented 5.9% of LC cases and 8.1% of deaths caused by the disease. Several clinical studies have shown that LC occurs because of biological and morphological abnormalities and the involvement of altered level of antioxidants, cytokines, and apoptotic markers. In the present study, we explored the antiproliferative activity of indeno[1,2-d]thiazolo[3,2-a]pyrimidine analogues against LC using in-vitro, in-silico, and in-vivo models. In-vitro screening against A549 cells revealed compounds 9B (8-methoxy-5-(3,4,5-trimethoxyphenyl)-5,6-dihydroindeno[1,2-d]thiazolo[3,2-a]pyrimidine) and 12B (5-(4-chlorophenyl)-5,6-dihydroindeno[1,2-d]thiazolo[3,2-a]pyrimidine) as potential pyrimidine analogues against LC. Compounds 9B and 12B were docked with different molecular targets IL-6, Cyt-C, Caspase9, and Caspase3 using AutoDock Vina 4.1 to evaluate the binding affinity. Subsequently, in-vivo studies were conducted in albino Wistar rats through ethyl-carbamate (EC)- induced LC. 9B and 12B imparted significant effects on physiological (weight variation), and biochemical (anti-oxidant [TBAR's, SOD, ProC, and GSH), lipid (TC, TG, LDL, VLDL, and HDL)], and cytokine (IL-2, IL-6, IL-10, and IL-1β) markers in EC-induced LC in albino Wistar rats. Morphological examination (SEM and H&E) and western blotting (IL-6, STAT3, Cyt-C, BAX, Bcl-2, Caspase3, and caspase9) showed that compounds 9B and 12B had antiproliferative effects. Accordingly, from the in-vitro, in-silico, and in-vivo experimental findings, we concluded that 9B and 12B have significant antiproliferative potential and are potential candidates for further evaluation to meet the requirements of investigation of new drug application. Pyrimidine ; In vivo ; Apoptosis ; Chemistry ; Pharmacology ; In vitro ; Cancer research ; Biochemistry ; Molecular biology ; Biology ; Genetics Synthesis and biological activity ; Cytokine Signaling Pathways and Interactions ; Quinazolinone synthesis and applications
Authors: Nisha Chiriapanda Lohith | RANJINI PUTTASWAMY | DEVARAJU
Source: Asian Journal of Pharmaceutical and Clinical Research (article, 2024-12-07)
Field: Chemistry — Organic Chemistry

DESIGN, SYNTHESIS, ANTI-CANCER ACTIVITY, AND MOLECULAR DOCKING STUDIES OF LIGNIN-PYRROLE DERIVATIVES AS A JAK3 INHIBITOR Objectives: The aim of the study was to predict the interaction patterns between poly (ADP-ribose) polymerase (PARP), vascular endothelial growth factor receptor (VEGFR1), and Janus kinase 3 (JAK3) with lignin-pyrrole derivatives using molecular docking studies. In vitro anti-cancer activity of lignin-pyrrole derivatives on HeLa cells. Methods: The key proteins such as PARP, Rad18, VEGFR1, JAK3, alpha-beta tubulin, SarA, Rad6, VEGFR2, leukocyte type core 2 beta 1, 6-N-acetylglucosaminyltransferase,and epidermal growth factor receptor kinase domain were retrieved from the protein data bank. The effect of compounds on cell proliferation of HeLa cells was determined by MTT assay. The cell was treated with or without compound and was incubated for 48 h. Results: The cytotoxicity assay was performed for the initial screening of lignin-pyrrole derivatives. Among the tested molecules, compound 4b emerged to be potent against HeLa cells at lower concentrations. Conclusion: Molecular docking studies revealed that the screened compounds are found to be good PARP, VEGFR1, and JAK3 inhibitors. In vitro screening proved that the compounds can be good antiproliferative agents. Docking (animal) ; Chemistry ; Pyrrole ; Lignin ; Combinatorial chemistry ; Biochemistry ; Pharmacology ; Organic chemistry ; Medicine Synthesis and Characterization of Pyrroles ; Synthesis and Biological Evaluation ; Synthesis and biological activity
Authors: Brady W. Dehnert | Youwei Yin | Ohyun Kwon
Source: Organic Letters (article, 2024-12-09)
Field: Chemistry — Organic Chemistry

Halodealkenylation: Ozonolysis and Catalytic Fe<sup>II</sup> with Vitamin C Convert C(sp<sup>3</sup>)–C(sp<sup>2</sup>) Bonds to C(sp<sup>3</sup>)–Halide Bonds As part of our investigations into C-C bond scission and functionalization, we report a halodealkenylation in which the C(sp<sup>3</sup>)-C(sp<sup>2</sup>) bonds of alkenes are cleaved and C(sp<sup>3</sup>)-halide bonds are formed, via a radical intermediate. These transformations occur through Criegee ozonolysis and Fe<sup>II</sup>-catalyzed reductive coupling assisted by vitamin C as a stoichiometric reductant. We applied this strategy to the formal synthesis of (<i>R,R,R</i>)-γ-tocopherol. Chemistry ; Halide ; Catalysis ; Bromine ; Crystallography ; Inorganic chemistry ; Organic chemistry Oxidative Organic Chemistry Reactions ; Radical Photochemical Reactions ; Vanadium and Halogenation Chemistry
Authors: Valeriy Kalinin | Ekaterina Rasperetikhina | Mikhail S. Bukharov | K. S. Shibaeva | Daut R. Islamov | Olga B. Babaeva | Ivan I. Stoikov
Source: Chimica Techno Acta (article, 2024-11-27)
Field: Chemistry — Spectroscopy

Synthesis and selective Cu(II) complexation of lower rim substituted thiacalixarenes containing pyrazole fragments Selective sensors for the detection and quantification of Cu(II) ions are actively used to investigate in vivo conditions in Wilsons and Menkes diseases at the cellular level. Such sensors must have a high specificity for this cation as well as low toxicity. A synthetic approach for the preparation of selective sensors for Cu(II) cations based on p-tert-butylthiacalix[4]arenes modified with 3,5-dimethylpyrazole moieties in cone, partial cone and 1,3-alternate stereoisomeric forms was developed. The obtained compounds were characterized by single-crystal XRD, NMR and IR spectroscopy, MALDI MS, and elemental analysis. All synthesized thiacalixarene compounds formed complexes with Cu(II) with the binding constants in range logK = 4.44–4.63 and 1:1 stoichiometry. The structure of the obtained complexes was studied by NMR spectroscopy and DFT methods. The obtained results can be used to develop selective Cu(II) sensors. Pyrazole ; Chemistry ; Stoichiometry ; Spectroscopy ; Nuclear magnetic resonance spectroscopy ; Proton NMR ; Single crystal ; Nuclear chemistry ; Crystallography ; Stereochemistry ; Physical chemistry Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Can Wang | Musa Najimu | Ben C.B. Ko | Erdem Sasmaz
Source: ChemCatChem (article, 2024-10-10)
Field: Materials Science — Materials Chemistry

Impact of Flame Conditions on the Pd‐O Structure and Methane Oxidation Activity over Ceria Support Abstract In this work, we employed flame spray pyrolysis (FSP), a high‐temperature synthesis method, to control the formation of Pd structures on the CeO 2 support. Multiple types of Pd structures deposited on CeO 2 are observed on FSP‐made samples. Our results show that the oxidizing environment during FSP synthesis facilitates the formation of incorporated Pd 2+ structures, along with highly dispersed Pd 2+ , Pd 0 nanoparticles, and Pd° clusters formed under the reducing synthesis condition. Notably, these Pd 2+ species remained stable at temperatures up to 400 °C. The catalysts containing both highly dispersed Pd 2+ nanoparticles and incorporated Pd 2+ species demonstrated superior methane oxidation activity, with higher turnover frequencies than those containing only one type of Pd 2+ structure. However, hydrothermal pretreatment in the presence of water vapor led to partial deactivation, likely due to structural alterations in the Pd species or the interaction with the CeO 2 support, which reduced the stability and effectiveness of the active sites. This study underscores the importance of both highly dispersed and incorporated Pd 2+ species in enhancing catalytic performance and highlights the challenges posed by water‐induced deactivation in practical applications. Methane ; Anaerobic oxidation of methane ; Chemistry ; Chemical engineering ; Materials science ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Industrial Gas Emission Control
Authors: Yasser Fakri Mustafa | Duha Adnan Hassan
Source: Applied Chemical Engineering (article, 2024-12-30)
Field: Chemistry — Organic Chemistry

Dioxolocoumarins: Bridging chemistry and pharmacology with multifunctional therapeutics Dioxolocoumarin compounds (DCCs) are interesting bioactive molecules that could be used in medicine. They are made up of a coumarin scaffold and a 1,3-dioxolane ring. This review brings together the latest research on both naturally occurring and man-made DCCs, focusing on their wide range of medical benefits and the creative ways they are made to make them work better. DCCs have demonstrated significant activity as anticancer agents, particularly in leukemia and glioma cell lines, owing to their ability to modulate cellular growth pathways and induce apoptosis. In addition, their ability to fight oxidative stress and inflammation makes them a beneficial choice for treating oxidative stress-related diseases. DCCs have strong anticancer properties and have also been shown to be effective against microbial and parasitic pathogens, such as Staphylococcus aureus, Escherichia coli, and Leishmania amazonensis. The part of xanthine oxidase inhibitors shows how DCCs could be used to treat high uric acid and gout. Studies have also demonstrated the anticoagulant, antiviral, and neuroprotective properties of DCCs. This means they can be used to treat a wider range of diseases, including cardiovascular, infectious, and neurodegenerative diseases. Different ways of making DCCs have changed over time, using ring-closing reactions and targeted modifications to make them more biologically active and specific. Structural variations, including substitutions on the coumarin core, have enhanced their pharmacokinetics and potency against specific targets. This review also looks at how DCCs work, which can help us understand the relationships between structure and activity and guide future drug development. DCCs, with their diverse therapeutic potential, present a promising platform for next-generation pharmaceutical development, serving as a bridge between natural product research and innovative drug discovery Bridging (networking) ; Pharmacology ; Chemistry ; Clinical pharmacology ; Medicine ; Computational biology ; Computer science ; Biology Chemical synthesis and alkaloids ; Berberine and alkaloids research ; Axial and Atropisomeric Chirality Synthesis
Authors: Tiberius Balaeş | Camelia Georgiana Marandis | Violeta Mangalagiu | M Glod | Ionel I. Mangalagiu
Source: Future Medicinal Chemistry (review, 2024-05-28)
Field: Chemistry — Organic Chemistry

New insides into chimeric and hybrid azines derivatives with antifungal activity During the last decades, five or six member rings azaheterocycles compounds appear to be an extremely valuable source of antifungal agents. Their use seems to be a very attractive solution in antifungal therapy and to overcome antifungal resistance in agriculture. The present review highlights the main results obtained in the field of hybrid and chimeric azine (especially pyridine, quinoline, phenanthroline, bypyridine, naphthyridine and their fused derivatives) derivatives presented in scientific literature from the last 10 years, with emphasis on antifungal activity of the mentioned compounds. A special attention was played to hybrid and chimeric azole-azine class, having in view the high antifungal potential of azoles. Antifungal ; Azine ; Azole ; Quinoline ; Antifungal drugs ; Combinatorial chemistry ; Chemistry ; Biology ; Computational biology ; Microbiology ; Organic chemistry Synthesis and Biological Evaluation ; Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Shekhar Shekhar | Françoise Roquet‐Banères | Amit Anand | Laurent Kremer | Vipan Kumar
Source: Royal Society Open Science (article, 2024-10-01)
Field: Chemistry — Organic Chemistry

Rational design and microwave-promoted synthesis of triclosan-based dimers: targeting InhA for anti-mycobacterial profiling A set of alkyl-/1H-1,2,3-triazole-based dimers was strategically designed and synthesized to evaluate their <i>in vitro</i> anti-mycobacterial activities against <i>Mycobacterium tuberculosis</i> and the non-tuberculous <i>Mycobacterium abscessus</i> strains. Systematic variations in the nature (alkyl/1H-1,2,3-triazole) and positioning of the linker were implemented based on the docking scores observed in the binding sites identified in the crystal structures of InhA from <i>M. tuberculosis</i> and <i>M. abscessus</i>. However, the <i>in vitro</i> evaluation results revealed that the synthesized compounds did not exhibit inhibitory effects on the growth of mycobacteria, even at the highest tested concentrations. The elevated lipophilicity values determined through ADMET studies for these synthesized dimers might be a contributing factor to their poor activity profiles. INHA ; Triclosan ; Profiling (computer programming) ; Rational design ; Computational biology ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Biology ; Medicine ; Computer science ; Isoniazid ; Materials science ; Tuberculosis Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Antimicrobial Peptides and Activities
Authors: Claudio Graziani | Anna Barile | Lorenzo Antonelli | Annarita Fiorillo | Andrea Ilari | Fabrizio Vetica | Martino L. di Salvo | Alessandro Paiardini | Angela Tramonti | Roberto Contestabile
Source: FEBS Journal (article, 2024-09-17)
Field: Materials Science — Materials Chemistry

The <i>Z</i> isomer of pyridoxilidenerhodanine 5′‐phosphate is an efficient inhibitor of human pyridoxine 5′‐phosphate oxidase, a crucial enzyme in vitamin <scp>B</scp> <sub>6</sub> salvage pathway and a potential chemotherapeutic target Pyridoxal 5'-phosphate (PLP), the catalytically active form of vitamin B<sub>6</sub>, acts as a cofactor in many metabolic processes. In humans, PLP is produced in the reactions catalysed by pyridox(am)ine 5'-phosphate oxidase (PNPO) and pyridoxal kinase (PDXK). Both PNPO and PDXK are involved in cancer progression of many tumours. The silencing of PNPO and PDXK encoding genes determines a strong reduction in tumour size and neoplastic cell invasiveness in models of acute myeloid leukaemia (in the case of PDXK) and ovarian and breast cancer (in the case of PNPO). In the present work, we demonstrate that pyridoxilidenerhodanine 5'-phosphate (PLP-R), a PLP analogue that has been tested by other authors on malignant cell lines reporting a reduction in proliferation, inhibits PNPO in vitro following a mixed competitive and allosteric mechanism. We also show that the unphosphorylated precursor of this inhibitor (PL-R), which has more favourable pharmacokinetic properties according to our predictions, is phosphorylated by PDXK and therefore transformed into PLP-R. On this ground, we propose the prototype of a novel prodrug-drug system as a useful starting point for the development of new, potential, antineoplastic agents. Prodrug ; Pyridoxal phosphate ; Chemistry ; Pyridoxal ; Biochemistry ; Enzyme ; Cofactor ; Pyridoxine ; Oxidase test ; Kinase ; Cancer research ; Biology Enzyme Structure and Function ; Biochemical and Molecular Research ; Cancer, Hypoxia, and Metabolism
Authors: Doris Crnčević | Alma Ramić | Andreja Radman Kastelić | Renata Odžak | Lucija Krce | Ivana Weber | Ines Primožič | Matilda Šprung
Source: Scientific Reports (article, 2024-10-31)
Field: Chemistry — Organic Chemistry

Naturally derived 3-aminoquinuclidine salts as new promising therapeutic agents Quaternary ammonium compounds (QACs) are a biologically active group of chemicals with a wide range of different applications. Due to their strong antibacterial properties and broad spectrum of activity, they are commonly used as ingredients in antiseptics and disinfectants. In recent years, the spread of bacterial resistance to QACs, exacerbated by the spread of infectious diseases, has seriously threatened public health and endangered human lives. Recent trends in this field have suggested the development of a new generation of QACs, in parallel with the study of bacterial resistance mechanisms. In this work, we present a new series of quaternary 3-substituted quinuclidine compounds that exhibit potent activity across clinically relevant bacterial strains. Most of the derivatives had minimal inhibitory concentrations (MICs) in the low single-digit micromolar range. Notably, QApCl and QApBr were selected for further investigation due to their strong antibacterial activity and low toxicity to human cells along with their minimal potential to induce bacterial resistance. These compounds were also able to inhibit the formation of bacterial biofilms more effectively than commercial standard, eradicating the bacterial population within just 15 min of treatment. The candidates employ a membranolytic mode of action, which, in combination with the generation of reactive oxygen species (ROS), destabilizes the bacterial membrane. This treatment results in a loss of cell volume and alterations in surface morphology, ultimately leading to bacterial cell death. The prominent antibacterial potential of quaternary 3-aminoquinuclidines, as exemplified by QApCl and QApBr, paves the way for new trends in the development of novel generation of QACs. Computational biology ; Chemistry ; Biology Antimicrobial agents and applications ; Environmental Chemistry and Analysis ; Pharmaceutical and Antibiotic Environmental Impacts
Authors: Anastasiia M Isakova | Alexander Kovalenko | Ekaterina V. Skorb | Sergey Shityakov
Source: Future Medicinal Chemistry (article, 2024-02-19)
Field: Chemistry — Organic Chemistry

NeuroClick: Software for Mimicking Click Reaction to Generate Drug-Like Molecules Permeating the Blood–Brain Barrier <b>Background:</b> Traditional methods for chemical library generation in virtual screening often impose limitations on the accessible chemical space or produce synthetically irrelevant structures. Incorporating common chemical reactions into generative algorithms could offer significant benefits. <b>Materials & methods:</b> In this study, we developed NeuroClick, a graphical user interface software designed to perform in silico azide-alkyne cycloaddition, a widely utilized synthetic approach in modern medicinal chemistry. <b>Results & conclusion:</b> NeuroClick facilitates the generation and filtering of large combinatorial libraries at a remarkable rate of 10,000 molecules per minute. Moreover, the generated products can be filtered to identify subsets of pharmaceutically relevant compounds based on Lipinski's rule of five and blood-brain barrier permeability prediction. We demonstrate the utility of NeuroClick by generating and filtering several thousand molecules for dopamine D3 receptor ligand screening. Blood–brain barrier ; Drug ; Drug discovery ; Click chemistry ; Chemistry ; Combinatorial chemistry ; Pharmacology ; Medicine ; Biochemistry ; Biology ; Neuroscience ; Central nervous system Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Chemical Synthesis and Analysis