jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marek Studziński | Katarzyna Barańska | Beata Paw | Bogusław Senczyna | Tadeusz Paszko | Joanna Matysiak
Source: Molecules (article, 2025-09-28)
Field: Chemistry — Organic Chemistry

In Silico and RP HPLC Studies of Biologically Active 1,3,4-Thiadiazol-2-yl)-benzene-1,3-diols Biologically active compounds from the 1,3,4-thiadiazol-2-yl)-benzene-1,3-diols group described earlier have been studied. Various approaches were used to determine their lipophilicity and predict pharmacokinetic properties. The lipophilicity parameters log k<sub>w</sub> were determined using isocratic column chromatography and various stationary phases. Based on the standard curve and retention measurements by using an octadecyl column, the log D<sub>7.4</sub> distribution coefficient was determined. A weak correlation was found between the experimentally determined log k<sub>w</sub> parameters and the in silico calculated log P descriptors. It was shown that the compounds partially exist in an ionized anionic form at physiological pH. The determined log D<sub>7.4</sub> parameter indicates that most of them have lipophilic character at the level recommended for potential drugs. Lipophilicity ; In silico ; Partition coefficient ; Biological activity ; High-performance liquid chromatography ; Retention time ; Correlation coefficient Synthesis and biological activity ; Computational Drug Discovery Methods ; Analytical Chemistry and Chromatography
Authors: Di Kang | Rongqing Ma | Hongfan Hu | Yi Zhou | Guoliang Mao | Shixuan Xin
Source: Catalysts (article, 2025-06-09)
Field: Chemistry — Organic Chemistry

Advances in Half-Sandwich Rare-Earth Catalysts for Conjugated Dienes Polymerization Polybutadiene (PB) and polyisoprene (PI) rubbers are indispensable synthetic elastomeric materials widely used in tires, footwear, hose, belts, sealants, electricity, construction, and other applications. Nowadays, PB and PI elastomers are produced from butadiene (BD) and isoprene (IP) monomers via transition-metal-mediated coordination polymerization. Transition metal catalytic systems consist of a precise characteristic structural unit at the molecular level: well known as “single-site catalysts” (SSCs). These have experienced a revolutionary advance in the recently developed conjugated dienes synthetic rubber method. Among the SSCs, a class of rare-earth, metal-centered half-sandwich molecule has been identified as a high-performance catalytic system for conjugated dienes polymerization. These novel half-sandwich rare-earth (HSRE) catalytic systems exhibit several irreplaceable advantages compared with the conventional Ziegler–Natta-type catalytic systems. These HSRE catalytic systems can create novel conjugated diene rubbers (CDRs) with high catalytic reactivity, high stereoselectivity, an adjustable polymer chain microstructure, and high molecular weights and are considered to be the next generation of ecofriendly and economic catalytic systems for industrial applications. This paper delivers a concise review of some important synthetic methods for representative HSRE complexes with characteristic structures and of the utilization of some HSRE catalytic systems for the preparation of high-performance CDRs, especially highly stereoregular PI and PB materials. Conjugated system ; Polymerization ; Rare earth ; Catalysis ; Chemistry ; Materials science ; Organic chemistry ; Polymer ; Mineralogy Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Catalytic Alkyne Reactions
Authors: Luis Soto-Garcia | Ingrid D. Guerrero-Rodriguez | Luis Dibert | Kytai T. Nguyen
Source: Frontiers in Bioscience-Elite (review, 2025-09-28)
Field: Chemistry — Organic Chemistry

Photo-Responsive Antimicrobial Nanocoatings in the Nosocomial Setting Healthcare-associated infections (HAIs) are a source of constant risk for inpatients and healthcare workers and a serious challenge to human health services worldwide. Common surfaces, such as doorknobs, tables, and bedrails, can become contaminated and develop into a reservoir of pathogens; thus, common surfaces can play an important role in the fomite-mediated pathway through which HAIs are transmitted. Non-critical disinfection techniques are common practice in the nosocomial setting, aiming to reduce the bioburden of common surfaces and prevent the spread of HAIs. However, these techniques are limited by factors such as the need for frequent disinfectant reapplication and the potential recontamination that can occur at any moment after cleaning. Light-activated antimicrobial nanocoatings are an interesting alternative to overcome these issues, since these nanocoatings can confer self-disinfection capacities to nosocomial common surfaces, to supplement non-critical disinfection. Thus, this review aims to discuss the relevance of fomites and gaps in common disinfection strategies that favor the propagation of HAIs. In addition, nanotechnology-based antimicrobial coatings are considered, along with strategies for nanoparticle-based antimicrobial coating development. Furthermore, the use of titanium oxide nanoparticles to formulate photo-responsive antimicrobial nanocomposites/nanocoatings and concerns related to toxicity, environmental fate, and bacterial resistance development are discussed. Finally, emerging photo-responsive antimicrobial nanotechnologies and future perspectives are considered. Bioburden ; Antimicrobial ; Disinfectant ; Antibiotic resistance ; Human health Antimicrobial agents and applications ; Dental Research and COVID-19 ; Infection Control in Healthcare
Authors: Waqas Ali Shah | Xusheng Dai | Xiaowei Zhai | Yuanyuan Zhao | Yalei Zhang | Shujun Li
Source: Communications Chemistry (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

Precise size-matching between guest polyoxometalates and host metal-organic frameworks enables enhanced photocatalytic water oxidation The development of robust and efficient heterogeneous photocatalysts for water oxidation is a significant challenge in solar fuel production. Polyoxometalate-metal-organic framework composites (POM@MOFs) represent a promising platform, yet achieving optimal electronic interaction remains a key goal. We demonstrate that electronic communication between polyoxometalates (POMs) and metal-organic frameworks (MOFs) enhances charge transfer kinetics while suppressing electron-hole recombination, with maximum efficiency achieved through precise size-matching between MOF cavities and encapsulated POMs. This principle is illustrated by Co4@UiO-67 (C1), where encapsulation of Na₁₀[(PW₉O₃₄)₂Co₄(H₂O)₂] in UiO-67's cavities creates a leaching-proof composite. This confinement prevents aggregation, yielding excellent photocatalytic water oxidation performance (283 TONs)-surpassing prior Co4@MOF systems. Mechanistic insights from photoluminescence reveal efficient charge separation, while post-catalytic analysis confirms structural integrity and reusability. Overall, this work introduces a new paradigm in the design of POM@MOF composites, positioning C1 as a robust, recyclable, and highly active photocatalyst for heterogeneous water oxidation. Photocatalysis ; Photoluminescence ; Kinetics ; Work (physics) ; Charge carrier ; Solar fuel ; Charge (physics) ; Water splitting Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Rasha Mohammed Saleem | Arwa sultan Alqahtani | Rabah N. Alsulami | Islam Zaki
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

New naphthalene-containing enamides: synthesis, structural insights and biological screening as potential anticancer agents against Huh-7 cancer cell line Naphthalene and enamide derivatives are prevalent intracellular tubulin assembly inhibitors, and their optimization is critical for the creation of targeted anticancer agents. A number of new compounds containing naphthalen-1-yloxy and enamide functions connected through <i>N</i>'-acetoxyhydrazide linker were designed and synthesized and their biological activity were tested as possible anticancer agents. The cytotoxic activity of the constructed naphthalene-enamide analogs was studied on Huh-7 hepatocellular carcinoma cell line. The analogs 5f and 5g with 4-methylbenzene and 4-methoxybenzene in the 3,4,5-trimethoxyenamide moiety were proved to have outstanding cytotoxic activity with superior cytotoxic action (IC<sub>50</sub> = 2.62 and 3.37 µM, respectively) toward the growth of Huh-7 cells compared to conventional anticancer agent Dox (IC<sub>50</sub> = 7.20 µM). In addition, the most efficient members had strong inhibitory efficacy against tubulin beta polymerization. Additionally, the most potent analog had cellular cycle arrest at G2/M phase while lowering the cellular population at G1 and S phases relative to controls. Fluorochrome Annexin-V and PI FACS staining assessment disclosed that Huh-7 hatched with compound 5f elevated the percentage of total apoptosis compared to untreated controls. Furthermore, compound 5f had a strong pro-apoptotic impact through triggering the intrinsic mechanism of apoptosis. This mechanistic route was verified <i>via</i> FACS experiment that indicated a remarkable drop in the extent of MMP compared with the controls. Cytotoxic T cell ; Linker ; Cytotoxicity ; Cell culture ; Tubulin ; Apoptosis ; Intracellular ; Moiety Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Microtubule and mitosis dynamics
Authors: Lala Ahmadova | Merve Camci Eren | Özlen Güzel Akdemir
Source: Journal of Research in Pharmacy (review, 2025-03-28)
Field: Chemistry — Organic Chemistry

A comprehensive review on triazoles as anticancer agents Despite the advancements in anticancer drug design, new pharmacological compounds that are safer, more effective, and able to stop the emergence of resistance to themselves are still desperately needed. Triazoles have a broad range of biological activities, including anticancer, antiviral, and antibacterial activities. Also, they can interact with diverse enzyme systems via hydrogen bonds, electrostatic interactions, and other mechanisms. Due to these advantages, triazoles have become one of the most popular scaffolds in medicinal chemistry and have attracted researchers' attention. In this review, a comprehensive overview of recent advances in anticancer triazoles, focusing on developments within the last five years, their classification based on their mode of action and synthesis methodology, and a summary of historical progress in synthesis techniques are provided to offer researchers a broad perspective. Computer science Click Chemistry and Applications ; Synthesis and biological activity ; Synthesis and Biological Evaluation
Source: Biointerface Research in Applied Chemistry (article, 2025-02-15)
Field: Chemistry — Organic Chemistry

N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]chroman-3-Carboxamide as Antitumor Agent. Synthesis, ADME-Tox Parameters, Prediction of Metabolism Pathway and Biological Activity It was synthesized N-[5-(4-fluorobenzyl)-1,3-thiazol-2-yl]chroman-3-carboxamide. The structure of the title compound was confirmed by 1H NMR spectroscopy and elemental analysis. The synthesized compound complies with Lipinski, Muegge, Ghose, Veber, and Egan rules. ADME and toxicity of the compound are analyzed, and Swiss target prediction of the compound has been carried out to analyze the preferred target. The title compound exhibited remarkable anticancer activity against all the tested cell lines and was more active than classical anticancer drugs – gefitinib, 5-fluorouracil, cisplatin, and curcumin. The metabolic pathway mediated by Cytochrome P450 was evaluated for the title compound. It was found that the main pathways are aromatic hydroxylation of fused benzene ring, which should not cause toxic effects. ADME ; Carboxamide ; Chemistry ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Medicine ; In vitro Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Andy Eko Wibowo | Ratna Asmah Susidarti | Ika Puspitasari | Sabtanti Harimurti
Source: Journal of Applied Pharmaceutical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis of flavonoid derivatives as anti-rheumatoid arthritis agent: A systematic literature review and meta-analyses Flavonoids are plant-derived compounds with anti-inflammatory, antioxidant, and immunomodulatory properties, offering potential as adjunct therapies for rheumatoid arthritis (RA). This review explores their synthesis and therapeutic potential in RA. Following preferred reporting items for systematic reviews and meta-analyses guidelines, 324 articles were screened; 33 studies met the inclusion criteria, encompassing in silico, in vitro, and in vivo evaluations, along with diverse synthesis approaches. A meta-analysis was conducted on selected studies with comparable quantitative data to evaluate the overall effect size of flavonoid derivatives on key inflammatory markers. Structural modifications (particularly hydroxyl and methoxy groups) enhanced anti-inflammatory effects. Flavonoids inhibited TNF-α, IL-1, IL-6, modulated immune pathways, and reduced oxidative stress. The meta-analysis supported the significant inhibitory effects of flavonoid derivatives on pro-inflammatory cytokines, reinforcing their therapeutic potential. Flavonoids demonstrate promising multi-target activity and safety profiles for RA management. However, meta-analytic findings highlight variability in study quality and outcomes. Further research is needed to optimize synthesis, improve bioavailability, and validate efficacy through clinical trials. Rheumatoid arthritis ; Flavonoid ; Meta-analysis ; Traditional medicine ; Medicine ; Systematic review ; Chemistry ; MEDLINE ; Internal medicine ; Organic chemistry ; Biochemistry Synthesis and biological activity
Authors: Lo′ay A. Al-Momani | Ula A. Abu Shawar | Ayman H. Abu Sarhan | Rand Shahin | Panayiotis A. Koutentis | Mohammad Abu‐Sini | Nada J. Mohammad
Source: Chemistry (article, 2025-04-25)
Field: Chemistry — Organic Chemistry

Green Synthesis, Characterization, and Biological Activity of 4-Aminoquinoline Derivatives: Exploring Antibacterial Efficacy, MRSA Inhibition, and PBP2a Docking Insights A series of 4-aminoquinoline derivatives were prepared using a microwave-assisted method. The reactions were initially carried out on a small scale and subsequently scaled up using a sealed tube. Heating the reactions to 90–150 °C for 90–120 minutes obtained products with up to 95% yields. Structural analysis and characterization were achieved using FT-IR, 1H- and 13C-NMR spectroscopy and HR-MS. Four compounds displayed low-to-moderate antibacterial activity, with 6-chlorocyclopentaquinolinamine (7b) exhibiting potent inhibition against MRSA (MIC = 0.125 mM) and 2-fluorocycloheptaquinolinamine (9d) showing activity against S. pyogenes (MIC = 0.25 mM). Structure–activity relationship (SAR) docking studies within the Penicillin Binding Protein (PBP2a) binding site (PDB: 4DK1) showed that compounds 7b and 5b (7-chlorophenylquinolinamine) bind through hydrophobic interactions (ALA601, ILE614), hydrogen bonding (GLN521), and halogen contacts (TYR519, THR399). Compound 7b demonstrated enhanced MRSA inhibition due to additional π-alkyl interactions and optimal docking parameters. Conversely, the bulky structure of 9d may explain its weaker activity as it likely hindered binding to the target site. This paper highlights the role of structural features in antibacterial efficacy and guides the future optimization of 4-aminoquinoline derivatives. Docking (animal) ; Antibacterial activity ; Chemistry ; Combinatorial chemistry ; Traditional medicine ; Pharmacology ; Stereochemistry ; Biology ; Medicine ; Bacteria ; Veterinary medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Bioactive Compounds and Antitumor Agents
Authors: Elena V. Zhukova | Alexander M. Mitroshin | Ksenia I. Kaskevich | Sergey Miltsov | L. S. Litvinova | Tatiana G. Chulkova | Alexander V. Yakimansky
Source: Research Square (preprint, 2025-07-11)
Field: Materials Science — Materials Chemistry

Copolyfluorenes containing polymethine dyes in the main chain: synthesis and photophysical properties Chain (unit) ; Chemistry ; Photochemistry ; Materials science ; Physics Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection
Authors: Yu Liang | Yu Lu | Zichen Xu | Yizhong Huang | Hao Ding | Ling Bing Kong | Yingpeng Xie | Guangwen Xu | Zhong‐Shuai Wu
Source: Advanced Composites and Hybrid Materials (article, 2025-10-29)
Field: Materials Science — Biomaterials

Progress in the processing of muscovite and its consequent applications in nanocomposites Muscovite, as a type of phyllosilicate, is difficult to modify and exfoliate directly like other layered materials, such as montmorillonite, due to its particular structural characteristics. However, the unique properties of muscovite—particularly its high aspect ratio and ultraviolet shielding ability—have attracted researchers worldwide to explore processing methods for developing various muscovite-based nanocomposites. This review offers a detailed summary of recent progresses in modification, intercalation, and exfoliation of muscovite. The article also reviews the diverse applications of muscovite-based nanocomposites in both traditional and emerging fields. Finally, perspectives and key research directions—such as controllable synthesis of muscovite with tailored structures or properties, and the scalable production of muscovite-based nanocomposites—are proposed, highlighting the critical importance of simple and environmentally friendly methods for functionalizing muscovite. Muscovite ; Nanocomposite ; Exfoliation joint ; Environmentally friendly ; Ultraviolet Clay minerals and soil interactions ; Concrete and Cement Materials Research ; Layered Double Hydroxides Synthesis and Applications
Authors: Maha Ali Alghamdi | Mustafa R. Abdulbaqi | Rana A. Alghamdi | Eman Fayad | Dalal Nasser Binjawhar | Hanadi A. Katouah | Abdullah Yahya Abdullah Alzahrani | Amal M. Youssef Moustafa
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Design, synthesis and anticancer evaluation of naphthalen-1-yloxyacetamide derivatives against MCF-7 cells Herein, a set of naphthalen-1-yloxyacetamide-tethered 2,3-disubstituted acrylamide conjugates was synthesized in a good yield <i>via</i> the reaction of naphthalene-1-yloxyacetohydrazide and an equimolar amount of respective ethyl 2,3-disubstituted acrylate ester in pure ethanol with a catalytic base of fused sodium acetate. All conjugates were assessed for their anti-proliferative activity against the MCF-7 <i>Br Ca</i> cell line. The results found that conjugate 5d with 3-(4-methoxyphenyl)-2-phenylacrylamide attached to the naphthalen-1-yloxyacetamide moiety demonstrated potent cytotoxic activity against the investigated MCF-7 <i>Br Ca</i> cells. Thereafter, compounds 5c, 5d, and 5e were subsequently evaluated for their aromatase inhibitory activity. Moreover, the representative promising conjugate in cytotoxic and aromatase inhibition assays was tested to investigate its impact on the cell cycle analysis and apoptosis promotion with the aim to get more insight into the antitumor mechanism of action of the target naphthalen-1-yloxyacetamide-acrylamide conjugates. In the examined MCF-7 cells, compound 5d heightened cell cycle arrest during the G1 phase and provoked cellular apoptosis. Furthermore, compound 5d increased the apoptosis percentage <i>via</i> the expressive downregulation of the anti-apoptotic protein Bcl-2 and the upregulation of Bax and caspase 9 levels relative to untreated groups. Conjugate ; Downregulation and upregulation ; Apoptosis ; Cytotoxic T cell ; Moiety ; Cytotoxicity ; Cell cycle checkpoint ; Ethanol Synthesis and biological activity ; Click Chemistry and Applications ; Cancer therapeutics and mechanisms
Authors: Sonu Jangir Sonu Jangir | Satish Singh
Source: International Journal of Pharmaceutical Research and Applications (article, 2025-03-01)
Field: Chemistry — Organic Chemistry

“A Design and Synthesis of Some New 1, 3, 4-Oxadiazole Analogues for Using Anticancer Agents” The abstract of the design and synthesis of 1,3,4- oxadiazole analogues as anticancer agents discusses the creation of new compounds with potential anticancer properties. The study focused on developing 1, 3, 4-oxadiazole derivatives as promising agents against cancer. These derivatives were designed and synthesized, aiming to enhance their cytotoxicity against various cancer cell lines. The development of novel anticancer agents with improved efficacy and reduced toxicity is a pressing need in cancer research. In this study, we report the design, synthesis, of a series of 1,3,4- Oxadiazole analogues as potential anticancer agents Oxadiazole ; Combinatorial chemistry ; Chemistry ; Computer science ; Organic chemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Aaysha Pandey | Shubham Sharma | Kamal Kishore | Swati Rani | Man Vir Singh | Gangotri Pemawat
Source: Asian Biomedicine (article, 2025-12-01)
Field: Chemistry — Organic Chemistry

Anticancer potential of fused heterocycles: structural insights and mechanistic advances β-lactam derivatives, carbazoles, isatin derivatives, pyrrolo-benzodiazepines (PBDs), and pyrido[2,3-d]pyrimidines have demonstrated potential as anticancer agents among organic compounds. They exhibit substantial anticancer efficacy across several cancer cell lines, such as HL-60, THP-1, U-937, HeLa, PANC1, MDA-MB-231, and A549 cell lines. These compounds display a significant anticancer profile via diverse biological pathways such as DNA interaction, kinase inhibition, microtubule disruption, and enzyme inhibition. Their low IC50 values across various cell lines suggest their viability as strong candidates for targeted and multi-mechanistic cancer therapy, warranting further in vivo and clinical exploration. This review thoroughly summarized the anticancer efficacy of <i>β</i>-lactam derivatives, carbazoles, isatins, PBDs, and pyrido[2,3-d]pyrimidine derivatives. In vivo ; Isatin ; Anticancer drug ; Cancer ; Viability assay ; Cancer cell ; Cell ; Kinase Synthesis and pharmacology of benzodiazepine derivatives ; Cancer therapeutics and mechanisms ; Synthesis of β-Lactam Compounds
Authors: Ailing Linghu | Lei Tang | Qing Li | Ting Zhong | Fang Luo | Xinran Zhao | Feng Zhang | Mingzhi Su | Yanhua Fan | Linzhen Li
Source: ACS Omega (article, 2025-02-10)
Field: Chemistry — Organic Chemistry

Synthesis and Antitumor Activity of 6-(2-Aminobenzo[<i>d</i>]thiazol-5-yl) quinazolin-4(3<i>H</i>)-one Derivatives Quinazolinones are key scaffolds in anticancer drug development. We previously identified the lead compound <b>16h</b> from a series of 6-(1<i>H</i>-benzo[<i>d</i>]imidazol-6-yl) quinazolin-4(3<i>H</i>)-one derivatives. In this study, we optimized <b>16h</b> to develop new 6-(2-aminobenzo[<i>d</i>]thiazol-5-yl) quinazolin-4(3<i>H</i>)-one derivatives, with compound <b>45</b> showing the best antiproliferative activity against A549 lung cancer cells (IC<sub>50</sub>: 0.44 μM) and good selectivity. Mechanistic studies revealed that compound <b>45</b> induced G1-phase arrest, inhibited ALK/PI3K/AKT signaling, disrupted mitochondrial membrane potential, and promoted apoptosis. It also significantly inhibited spheroid formation in a 3D cell culture model. In summary, the results suggest that compound <b>45</b> might have potential for the development of anticancer drugs. Chemistry ; Apoptosis ; Protein kinase B ; PI3K/AKT/mTOR pathway ; Stereochemistry ; IC50 ; Combinatorial chemistry ; Pharmacology ; In vitro ; Biochemistry ; Biology Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms ; Synthesis and biological activity