jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dessy Eka Putri Romadhon | Rizka Permata | Juliandri Juliandri | Dadan Sumiarsa | Rani Maharani | Ace Tatang Hidayat | Jamaludin Al Anshori
Source: Trends in Sciences (article, 2025-09-30)
Field: Chemistry — Organic Chemistry

New AIE+ESIPT β-Naphthol Azine-based Chemosensor of Cu2+ ions, An Experimental and In Silico Analysis A straightforward imine condensation reaction successfully yielded a novel and promising fluorescent chemosensor for Cu2+ ions, derived from the β-naphthol azine moiety, with a 26% chemical yield of a yellowish solid. Subsequent spectroscopic analyses employing FTIR, ToF-HRMS, 1H-NMR, and 13C-NMR elucidated the structure as 1-((((4-bromothiophen-2-yl)methylene)hydrazono)methyl)naphthalen-2-ol (1). The photophysical properties of the compound were characterized by a maximum UV/Visible absorption in a DMF:H2O (1:9, v/v, c: 1.0×10-5 mol dm-3) at 414 nm (ε: 6.80×103 mol-1 dm3 cm-1) and emission at 565 nm (λex 360 nm), exhibiting a significant Stokes shift of 151 nm. Furthermore, at elevated concentrations (1.0×10-4 mol dm-3), the compound exhibited aggregation-induced emission (AIE) in response to increased water content in the organic solvent mixtures. The compound functioned as a moderately reversible on-off chemosensor for Cu2+, demonstrating a 1:1 molar ratio binding mode and a 96% quenching efficiency ((ϕem of 1 = 0.252 ± 0.030; 1+Cu2+ = 0.012 ± 0.004), as determined by a sensing experiment of 1 against various cations in DMF:H2O (1:9, v/v). The Limits of Detection (LoD) and Quantification (LoQ) for 1 against Cu2+ ions were identified as 0.606 µM and 1.836 µM, respectively. Additionally, computational studies utilizing DFT and TD-DFT, accompanied by frontier molecular orbital (FMO) analysis, confirmed the presence of excited-state intramolecular proton transfer (ESIPT) in 1, which was further inhibited upon chelation with Cu2+ ions. HIGHLIGHTS Aggregation-induced emission (AIE) of Schiff base b-naphthol azine A prominent Stokes shift probe (151 nm) Cu2+ ions chemosensor in an aqueous system ESIPT Inhibition of Cu2+ ions chemosensor Chelating quenched fluorescence (CHQF) chemosensor (Dϕem = 96%) GRAPHICAL ABSTRACT Azine ; Fluorescence ; Stokes shift ; Quenching (fluorescence) ; Chelation ; Aqueous solution ; Schiff base ; Intramolecular force Inorganic and Organometallic Chemistry
Authors: Praveen Kumar | PRITI SINGH | Rajnish Kumar Singh | Mursaleem Ansari | MOHD. ADIL KHAN | E.H.L. BATHILY | Service de Médecine Nucléaire, Hôpital Général Idrissa Pouye de Dakar, République du Sénégal | K.M. SAVI DE TOVE | Faculté de Médecine, Université de Parakou, République du Bénin
Source: Romanian Journal of Biophysics (article, 2025-07-24)
Field: Chemistry — Organic Chemistry

DOSIMETRY OF CHEST X-RAYS IN ADULTS IN BENIN Aryl sulphonamide derivatives were reported to have better affinity towards 5-HT6 receptor among the several classes of serotonin 5-HT6 receptor ligands.In the present work, the interaction energy parameter has been used in the drug-receptor interaction study for a series of aryl sulphonamide and sulfone based derivatives acting as 5-HT6 serotonin ligands.Serotonin ligand based drugs were found useful in the treatment of various mental disorders.Recent studies suggested that serotonin interacts with aspartic acid, tyrosine, phenylalanine, asparagine, arginine and proline residues of 5-HT6 receptor.The interaction energy has been calculated between thirty two derivatives of aryl sulphonamide and these amino acid residues of 5-HT6 receptor.The calculated values of interaction energy for different amino acids have been used as descriptors for the QSAR (quantitative structure activity relationship) study of this set of aryl sulphonamide compounds.The best QSAR model, for the set of compounds under study, has been obtained by interaction energy with Aspartic acid as first descriptor and interaction energy with proline as second descriptor.This QSAR model has high predictive power and can be used to find the activity of any new derivative of this class of serotonin ligands. In silico ; Ligand (biochemistry) ; Serotonin ; Chemistry ; Pharmacology ; Drug ; 5-HT6 receptor ; Aryl ; Interaction energy ; Combinatorial chemistry ; Stereochemistry ; Receptor ; 5-HT receptor ; Biology ; Biochemistry ; Organic chemistry ; Molecule Inorganic and Organometallic Chemistry ; Analytical Methods in Pharmaceuticals
Authors: Ali Altharawi | Manal A. Alossaimi | Taibah Aldakhil
Source: Arabian Journal of Chemistry (article, 2025-03-31)
Field: Chemistry — Organic Chemistry

Design, synthesis, biological evaluation, and <i>in silico</i> study of quinazoline-based dual inhibitors targeting EGFR and VEGFR-2 for cancer therapy Quinazoline derivatives with substitution at the N3 and C2 positions, were synthesized for targeting a dual inhibition of vascular endothelial growth factor receptor 2 (VEGFR) and epidermal growth factor receptor (EGFR) kinases. The final derivatives 4a-e were characterized using various spectroscopic techniques, and their antiproliferative activity against A-549, MDA, and HeLa cancer cell lines was evaluated in vitro . Among the compounds, 4e demonstrated the most significant cytotoxicity, with an IC 50 value of 0.59 ± 0.01 µM against A-549 cells. The SAR analysis suggested that the presence of the ethyl acetate fragment plays a crucial role in enhancing anticancer efficacy, while the ethyl group did not notably impact its antiproliferative activity. Further investigation of compound 4e revealed its high binding affinity to EGFR, with an IC 50 of 69.4 ± 1.55 nM compared to Docetaxel (IC 50 = 56.1±1.17 nM). Molecular docking and molecular dynamics (MD) simulations provided valuable insights into the interactions between quinazoline derivatives, EGFR, and VEGFR-2. However, these studies suggest that 4e exhibits a good binding affinity toward EGFR and VEGFR-2 with docking scores of -4.46 kcal/mol and -4.41 kcal/mol, respectively. Ligand 4e and VEGFR-2 formed a stable complex, indicating its potential as promising anticancer drug over docetaxel. Chemistry ; In silico ; Quinazoline ; VEGF receptors ; Cancer therapy ; Computational biology ; EGFR inhibitors ; Dual (grammatical number) ; Cancer ; Combinatorial chemistry ; Pharmacology ; Cancer research ; Biochemistry ; Epidermal growth factor receptor ; Receptor ; Internal medicine Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Cancer therapeutics and mechanisms
Authors: Weiqi Qiu | Desheng Zhan | Xiaoming Ma | Xiaofeng Zhang
Source: International Journal of Molecular Sciences (review, 2025-09-14)
Field: Chemistry — Organic Chemistry

2-Azidobenzaldehyde-Enabled Construction of Quinazoline Derivatives: A Review Quinazoline is a privileged heterocyclic scaffold commonly found in numerous pharmaceuticals and bioactive natural products, known for its diverse biological activities. The pursuit of efficient and versatile synthetic methods to produce quinazoline derivatives remains a central focus for organic and medicinal chemists, owing to the therapeutic potential of these compounds. This paper reviews the innovative use of 2-azidobenzaldehyde-enabled annulation strategies for the synthesis of quinazoline derivatives, including quinazolin-4(3H)-one, 2,3-dihydroquinazolin-4(1H)-one, 3,4-dihydroquinazoline, 3,4-dihydroquinazoline-2(1H)-thione, and 1,2,3,4-tetrahydroquinazoline. Emphasizing both the mechanistic insights and practical advantages, this review highlights the efficacy and applicability of these methods in the domain of heterocyclic chemistry, providing an invaluable framework for future drug discovery and development efforts. Quinazoline ; Annulation ; Drug discovery ; Scaffold ; Drug development Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Multicomponent Synthesis of Heterocycles
Authors: Tao Zhang
Source: theses.fr (ABES) (article, 2025-07-07)
Field: Materials Science — Polymers and Plastics

Thermochemical devulcanization of waste rubber using disulfide agent in supercritical CO₂ La croissance rapide de la production mondiale de caoutchouc, largement stimulée par les avancées en vulcanisation, a entraîné une accumulation considérable de déchets. Le caoutchouc usagé représente un risque environnemental et sanitaire en raison de sa toxicité et de sa résistance à la dégradation. Toutefois, il contient des composants valorisables, compatibles avec les principes de l’économie circulaire. Parmi les stratégies envisagées pour son recyclage, la dévulcanisation s’impose comme une approche prometteuse, permettant de rompre sélectivement les liaisons soufre pour restaurer la transformabilité du caoutchouc.La présente étude explore un procédé de dévulcanisation thermochimique dans le CO₂ supercritique, en présence d’agents disulfures, au sein d’un réacteur à piston innovant. Le processus a été optimisé pour du caoutchouc naturel usagé (NR), en ajustant le dosage en disulfure de diphényle (DD), le temps de réaction et le rapport CO₂/NR. Les conditions optimales identifiées sont: 5 % en masse de DD, 40 minutes de réaction et un rapport CO₂/NR de 10 wt%. L’analyse de Horikx a confirmé que la rupture des ponts disulfures était prédominante dans tous les cas étudiés.Dans un souci d’amélioration de l’efficacité et de réduction de la toxicité, quatre dérivés ortho-substitués du DD — amino, nitro, pyridyle et benzamido — ont été testés. Ces substituants ont significativement modifié les performances de dévulcanisation des agents, et l’augmentation résultante de leur masse moléculaire et de leur polarité a clairement amélioré le caractère respectueux de l’environnement du procédé. Toutefois, un phénomène de réversion a été observé, amplifié par l’augmentation de l’efficacité des agents. Parmi les composés testés, le DD substitué par un groupe benzamido (DBD) s’est révélé le plus prometteur, combinant haute efficacité, faible toxicité et bonne stabilité.L’étude de la revulcanisation a montré que le résidu de DBD n’affectait pas significativement le processus, contrairement au résidu de DD qui l’inhibait fortement. Des analyses MALDI-TOF-MS, XPS et des calculs thermodynamiques ont révélé que les agents disulfures résiduels forment des complexes avec les sels de zinc, limitant leur rôle catalytique dans la réticulation soufrée. Natural rubber ; Plastic waste ; Supercritical fluid ; Animal waste ; Agrégation Polymer Foaming and Composites ; Polymer Nanocomposites and Properties ; Phase Equilibria and Thermodynamics
Authors: Eleftherios Charissopoulos | Panayiotis A. Koutentis | Andreas S. Kalogirou | Eleni Pontiki
Source: International Journal of Molecular Sciences (article, 2025-12-07)
Field: Chemistry — Organic Chemistry

Novel Mono-Substituted 4H-1,2,6-Thiadiazines with Antioxidant and Anti-Lipoxygenase Activities Τhe synthesis of a novel series of mono-substituted 4<i>H</i>-1,2,6-thiadiazine derivatives was reported, aiming at enhancing antioxidant and lipoxygenase inhibitory activities via pharmacophore combination. The compounds were prepared from 3,5-dichloro-4<i>H</i>-1,2,6-thiadiazin-4-one and 2-(3,5-dichloro-4<i>H</i>-1,2,6-thiadiazin-4-ylidene)malononitrile. All the derivatives were evaluated for radical scavenging activity towards 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-azobis(2-methylpropionamidine) dihydrochloride (AAPH)-induced lipid peroxidation inhibition, and soybean lipoxygenase (sLOX) inhibition. The compounds exhibited moderate to good antioxidant activity and variable sLOX inhibition. Notably, 2-[3-(benzo[<i>d</i>]oxazol-2-ylthio)-5-chloro-4<i>H</i>-1,2,6-thiadiazin-4-ylidene]malononitrile showed the strongest antioxidant effect (92% DPPH scavenging at 60 min and 70% inhibition of AAPH-induced lipid peroxidation) but low sLOX inhibition, whereas 3-chloro-5-(4-phenylpiperazin-1-yl)-4<i>H</i>-1,2,6-thiadiazin-4-one displayed the most potent sLOX inhibition (IC<sub>50</sub>: 7.5 μM), with a docking score of -8.3 kcal/mol developing hydrophobic interactions with Phe134 and Val520. Antioxidant ; DPPH ; Lipoxygenase ; Pharmacophore ; Lipid peroxidation ; Scavenging ; Docking (animal) Synthesis and biological activity ; Quinazolinone synthesis and applications ; Structural and Chemical Analysis of Organic and Inorganic Compounds
Authors: Weiqi Qiu | Desheng Zhan | Xiaoming Ma | Xiaofeng Zhang
Source: Preprints.org (review, 2025-08-18)
Field: Chemistry — Organic Chemistry

2-Azidobenzaldehyde-Enabled Construction of Quinazoline Derivatives: A Review Quinazoline is a privileged heterocyclic scaffold commonly found in numerous pharmaceuticals and bioactive natural products, known for its diverse biological activities. The pursuit of efficient and versatile synthetic methods to produce quinazoline derivatives remains a central focus for organic and medicinal chemists, owing to the therapeutic potential of these compounds. This paper reviews the innovative use of 2-azidobenzaldehyde-enabled annulation strategies for the synthesis of quinazoline derivatives, including quinazolin-4(3H)-one, 2,3-dihydroquinazolin-4(1H)-one, 3,4-dihydroquinazoline, 3,4-dihydroquinazoline-2(1H)-thione, and 1,2,3,4-tetrahydroquinazoline. Emphasizing both the mechanistic insights and practical advantages, this review highlights the efficacy and applicability of these methods in the domain of heterocyclic chemistry, providing an invaluable framework for future drug discovery and development efforts. Quinazoline ; Business ; Chemistry ; Combinatorial chemistry Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Lamya H. Al-Wahaibi | Annesha Chakraborty | Hanan M. Hassan | Mohammed S. M. Abdelbaky | Santiago Garcı́a-Granda | Ali A. El‐Emam | M. Judith Percino | Subbiah Thamotharan
Source: Frontiers in Chemistry (article, 2025-11-27)
Field: Chemistry — Physical and Theoretical Chemistry

Weak noncovalent interactions in 1,2,4-triazole-3-thione-linked adamantyl derivatives: experimental and computational insights into their potential as antiproliferative agents The synthesis, single-crystal X-ray structures, and antiproliferative activity of five adamantyl-linked 1,2,4-triazole-3-thione derivatives are presented. The crystal structures of the mono- and di-substituted chloro derivatives were analyzed in detail, revealing a variety of weak noncovalent interactions, including C-H···N, C-H···O, C-H···Cl, C-H···S, and π···π stacking, which contribute to the stability of their supramolecular assemblies. Notably, the crystal packing is also stabilized by σ-hole interactions, such as S···S and S···N chalcogen bonds, and by short, attractive Csp<sup>3</sup>-H···H-Csp<sup>3</sup> contacts involving the adamantyl moieties. The nature and energetics of these interactions were investigated through a combination of Hirshfeld surface analysis, generalized Kohn-Sham energy decomposition analysis (GKS-EDA), and the quantum theory of atoms in molecules (QTAIM). The antiproliferative potential of these compounds was rationalized through molecular docking studies with urokinase plasminogen activator (uPA), which showed that the title compounds interact effectively with key catalytic residues. This work provides detailed insights into the role of weak noncovalent forces in the crystal engineering of adamantyl-triazole derivatives and supports their potential as uPA-directed anticancer agents. Non-covalent interactions ; Supramolecular chemistry ; Molecule ; Docking (animal) ; Crystal structure ; Biomolecule ; Chalcogen ; Density functional theory Crystallography and molecular interactions ; Energetic Materials and Combustion ; Synthesis and biological activity
Authors: Anas Semghouli | Santos Fustero | Lóránd Kiss
Source: Topics in Current Chemistry (review, 2025-11-10)
Field: Chemistry — Organic Chemistry

Applications of Olefin Metathesis in the Synthesis of Fluorinated Substrates and Design of Fluorinated Catalysts As a result of the high pharmaceutical relevance of organofluorine compounds in drug discovery, the synthetic approach towards this class of derivatives has generated increasing interest in organic chemistry over the past decade. Metathesis, with the manipulation of the C = C double bonds, is considered to be a powerful tool in preparative organic chemistry to access various sophisticated and densely functionalized scaffolds with olefin bonds in their structure. The current paper is intended to describe, investigate, and analyze the most impactful advances and applications of metathesis with organofluorine molecular entities achieved since the outstanding review by Fustero, Haufe and others (Chem. Rev. 2015, 115, 871 - 930, dx.doi.org/10.1021/cr500182a) published a decade ago. Olefin metathesis ; Organic synthesis ; Olefin fiber ; Metathesis ; Catalysis ; Salt metathesis reaction Synthetic Organic Chemistry Methods ; Fluorine in Organic Chemistry ; Chemical Synthesis and Analysis
Authors: Nabaa Hadeer Abd | Mithaq Saeed Mohammed
Source: Journal of Kufa for Chemical Sciences (article, 2025-12-18)
Field: Chemistry — Organic Chemistry

Study Of Novel Heterocyclic Ligand Derivtive From Imidazole And Its Metal Complexes: Synthesis, Spectral Characterization, Antitumor Activity And Antioxidant A heterocyclic azo ligand was prepared from the conjugation of amino acid with Imidazole in alkaline media. The new compound was identified by C.H.N analysis , Mass spectrometry, Infrared spectroscopy, Ultraviolet-Visible spectroscopy, 1HNMR spectroscopy and many other Physical properties. It is prepared a series of octahedral coordination complexes for the ions of cobalt(II), nickel(II), copper(II), zinc(II), cadmium(II) and mercury(II) ,The proposed geometrical of all complexes were octahedral . The prepared new compounds proved their vital activity as antioxidant and anti-cancer compounds. Imidazole ; Antioxidant ; Ligand (biochemistry) ; Octahedron ; Octahedral molecular geometry ; Metal ; Infrared spectroscopy ; Metal ions in aqueous solution Inorganic and Organometallic Chemistry ; Metal complexes synthesis and properties ; Synthesis of Tetrazole Derivatives
Authors: Ran Tao | Fan Mu | Jérôme Chauvin | Serge Cosnier | Xueji Zhang | Dan Shan
Source: Electrochimica Acta (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

DES-guided engineering of N-doped carbon for mussel-inspired, oxygen-vacancy-rich CeO2 nanozymes toward H2O2 sensing Heteroatom ; Nanoparticle ; Carbon fibers ; Selectivity ; Detection limit ; Dispersion (optics) ; Conductivity ; Nucleation Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Catalytic Processes in Materials Science
Authors: Nighat Fahmi | Naveen Sharma | Yogeshwari Satyawana | Sarita Beniwal | Shivansh Bhatnagar
Source: Future Journal of Pharmaceutical Sciences (article, 2025-06-03)
Field: Chemistry — Inorganic Chemistry

Green synthesis, spectroscopic characterization, and biological studies of some fluoroimine-based oxovanadium(V) complexes Abstract Background In the realm of inorganic synthesis, the adoption of green chemistry principles has led to the utilization of "Microwave-assisted synthesis" as an energy-efficient methodology. Microwave irradiation, offering clean, cost-effective, and safe heating, outperforms traditional methods, resulting in more efficient reactions and higher yields. A new series of oxovanadium(V) complexes with four monobasic bidentate ligands L 1 (2-(2-fluorophenyl)methylene]hydrazinecarbothioamide, L 2 (2-{1-(2-fluorophenyl)ethyledene}]-hydrazinecarbothioamide), L 3 ([2-(2-fluorophenyl)methylene]-hydrazinecarboxamide)) and L 4 ([2-{1-(2-fluorophenyl)ethyledene}]-hydrazinecarboxamide) were synthesized by the condensation of ligands with VOCl 3 in 1:1 and 1:2 molar ratio in dry methanol using the microwave-assisted irradiation and traditional heating methods. The Schiff base ligands and their corresponding vanadium complexes were characterized by elemental analysis method, melting point and molecular weight determinations, IR, UV–Vis, 1 H-NMR, 13 CNMR, and X-ray powder diffraction. Result Based on these spectral elucidation penta and hexa-coordinated environments around the vanadium metal can be proposed for 1:1 and 1:2 complexes having square pyramidal and octahedral geometries, respectively. To evaluate biological studies, the ligands, and their respective complexes were screened for in vitro antibacterial, antifungal, DNA cleavage, and antioxidant activities. The results indicate that the vanadium (V) complexes are better antimicrobial and DNA-cleaving agents as compared to the parent Schiff base. The Schiff base complexes exhibit moderate to good scavenging activity and hence they are good antioxidant agents. Conclusion As a result, microwave-aided synthesis seems to be extremely helpful in energy savings and reaction sustainability. The chelating agents coordinated to the vanadium atom via oxygen/sulfur and azomethine nitrogen to create Penta and Hexa-coordinated environments around the vanadium(V) metal atom for the (1:1) and (1:2) vanadium (V) complexes having square pyramidal and octahedral geometry, respectively, based on analytical and spectroscopic evidence. The oxovanadium derivatives are more effective than the parent ligands in terms of DNA cleavage and antioxidant activity. Graphical Abstract Characterization (materials science) ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Materials science Vanadium and Halogenation Chemistry ; Metal complexes synthesis and properties ; Organometallic Compounds Synthesis and Characterization
Authors: Vinícius Augusto Campos Péret | Renata Barbosa de Oliveira
Source: Preprints.org (preprint, 2025-10-28)
Field: Chemistry — Organic Chemistry

Green Synthetic Strategies in the Design of Bioactive Heterocycles for Neglected Tropical Disease Drug Discovery Neglected tropical diseases (NTDs) remain a significant global health burden, exacerbated by the ongoing climate emergency, which alters disease distribution and increases vulnerability in affected populations. The urgent need for novel therapeutics demands innovative approaches in drug discovery, with heterocyclic compounds serving as versatile scaffolds due to their diverse electronic and structural properties that enable potent biological activity. This review highlights the integration of green chemistry principles in the synthesis of bioactive heterocyclic scaffolds for NTD drug development. Key sustainable methodologies are discussed, including microwave-assisted solvent-free and green-solvent reactions, ultrasound-assisted synthesis, mechanochemical one-pot multistep strategies, and the use of ionic liquids and deep eutectic solvents as environmentally benign catalysts and reaction media. By focusing on these approaches, the review emphasizes how green synthetic strategies can accelerate the development of pharmacologically relevant heterocycles while minimizing environmental impact, resource consumption, and hazardous waste generation. Drug discovery ; Drug ; Hazardous waste ; Resource (disambiguation) ; Human health ; Tropical disease Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Chemistry and Chemical Engineering
Authors: T Sahana | N. Nagesha | Naveen Hiremath | Deepak Dwivedi | Chandralekha Nair | Uddalak Das
Source: Research Square (preprint, 2025-07-14)
Field: Chemistry — Organic Chemistry

Structure-Guided Discovery of 2-Phenylethanol as a Dual-Target Antifungal and Antiviral Agent: Integrative Docking, Dynamics, and ADMET Profiling Against Key Pathogenic Enzymes Docking (animal) ; Computational biology ; Profiling (computer programming) ; Antifungal ; Chemistry ; Biology ; Computer science ; Microbiology ; Medicine Synthesis and biological activity ; Synthesis and Biological Evaluation ; Computational Drug Discovery Methods