jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Akhileshwar Kumar Srivastava | Sunil L. | Gayathri THULASY | Samia L. Doss | Divya Pratap Singh
Source: Notulae Scientia Biologicae (review, 2025-06-19)
Field: Materials Science — Biomaterials

Cutting-edge extraction technologies for anticancer compounds from ethnomedicinal mulberry: A molecular review in cancer management Cancer is one of the most challenges diseases in modern medicine, imposing innovative methods for prevention and treatment. Currently, mulberry belonging to Moraceae family has gained special attention because of its phytochemical constituents (flavonoids, polysaccharides, alkaloids, polyphenols, and anthocyanins) and its positive impacts on human healthiness like antioxidant, antidiabetic, and immunomodulatory action. Historically, different parts (fruits, leaves, twigs, roots) of Morus sp. have been employed as traditional regimens for treatment of several infectious and internal ailments. Several reports have described about anticancer properties of mulberry. It has been explored their multifaceted mechanisms of action such as anti-proliferative, pro-apoptotic, cell-cycle arrest, mitotic catastrophe, anti-metastasis in different cancers. However, the international scientific societies have not made much attention to explore the anticancer properties of mulberry’s components for cancer treatment. Currently, cutting-edge technologies are playing crucial role to identify the specific anticancer compounds of mulberry. This review acquires current knowledge on mulberry phytochemicals and their intricate molecular interactions within cancer cells as well as their synergistic impacts with conventional drugs to enhance therapeutic potential in cancer treatment. Also, it delves about some major cutting-edge technologies to extract the specific anticancer compounds from mulberry. Extraction (chemistry) ; Traditional medicine ; Nanotechnology ; Medicine ; Chemistry ; Materials science ; Organic chemistry Silk-based biomaterials and applications ; Silkworms and Sericulture Research ; Insect Utilization and Effects
Authors: Michail A. Saragatsis | Gemma K. Kinsella | James F. Curtin | Tao Zhang
Source: ChemMedChem (review, 2025-09-03)
Field: Chemistry — Organic Chemistry

Molecular Docking and Target‐Specific Binding Profiles of Benzosuberane‐Based Compounds Cancer, a leading cause of global mortality, is characterized by uncontrolled cell proliferation and remains a significant therapeutic challenge due to drug resistance and treatment failures. Despite advancements in targeted therapies, novel agents are still in strong demand. Benzosuberane, a bicyclic scaffold present in natural products such as colchicine and theaflavin, has emerged as a promising structural core in cancer therapeutics due to its structural flexibility and diverse biological activities, including antitumor, anti-inflammatory, and antimicrobial effects. This review consolidates the computational insights driving the design of benzosuberane-based compounds as effective antitumor agents. Focusing on molecular docking studies, it highlights the interaction profiles with various target classes, including antivascular agents, kinase inhibitors, receptor modulators, and DNA-intercalators. These interactions regulate critical oncogenic pathways, offering mechanistic details that highlight the compounds' potential for enhanced specificity and therapeutic efficacy. Among the cancer targets, benzosuberane-based compounds acting as antivascular agents and DNA-targeting agents emerged as the most promising, based on consistent binding affinities, cytotoxicity, and binding interaction profiles across breast, lung, and colon cancer cell lines. By summarizing the structural and molecular requirements for benzosuberane-mediated modulation of cancer pathway and identifying promising compounds, this work aims to guide future research and advance drug discovery pipelines. Computational biology ; Docking (animal) ; Drug discovery ; Virtual screening ; Biology ; Chemistry ; Bioinformatics ; Medicine Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Multicomponent Synthesis of Heterocycles
Authors: Siddhartha Sankar Das | Nurul Alam Choudhury | Chandan Das | Babita Deka | Bhargab Jyoti Sahariah | Pooja Patowary
Source: Discover Chemistry. (article, 2025-09-28)
Field: Chemistry — Organic Chemistry

Design, synthesis, and in-silico studies of novel pyrazole-fused chalcone amine derivatives as anti-inflammatory agents This research involves the development, synthesis, in-silico ADMET and molecular docking studies, and in-vitro anti-inflammatory analysis of chalcone-linked pyrazole amine compounds. This study focuses on the synthesis of pyrazole-fused chalcone amine derivatives via molecular hybridization. Two synthetic series were designed, each using different hydrazide and amine derivatives, resulting in a library of 100 compounds. In-silico ADMET analysis and molecular docking studies were conducted via different tools for all compounds, leading to the selection of six derivatives based on their scores. These selected compounds were synthesized and subsequently evaluated in-vitro for anti-inflammatory activity using the egg albumin protein denaturation method. The structural identification of the synthesized chalcone-linked pyrazole amine derivatives was confirmed through FT-IR, 1H NMR, 13C NMR, and MASS, with the observed peaks consistent with the expected products. These compounds were selected based on favorable ADMET and molecular docking scores obtained from in-silico analyses using various computational tools. In-vitro anti-inflammatory evaluation suggests that these derivatives hold significant potential as anti-inflammatory agents, likely due to the synergistic effects of the pyrazole-fused chalcone moiety. In conclusion, pyrazole-fused chalcone amine derivatives were successfully synthesized and validated, showing promising in-silico and in-vitro anti-inflammatory activity, making them potential candidates for further development as anti-inflammatory agents. Chalcone ; Amine gas treating ; Pyrazole ; Docking (animal) ; Amino acid ; Molecular model Synthesis and biological activity ; Synthesis and Biological Evaluation ; Click Chemistry and Applications
Authors: Roberto Gajardo | Olga Rubilar | Edgar R. López-Mena | Gildardo Sanchez‐Ante | Paola Fincheira | Miguel Martínez | Mauricio Schoebitz | Ricardo Tighe‐Neira | Claudio Inostroza‐Blancheteau | Leonardo Bardehle | Gonzalo Tortella
Source: International Journal of Molecular Sciences (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

Impact of Combined Exposure to Copper Nanoparticles, Copper Oxide Nanoparticles, and Pesticides on the Metabolic Activity of Nitrobacter winogradskyi Copper nanoparticles (CuNPs) are increasingly used in agriculture either alone or in combination with pesticides. Recognizing the potential hazards of CuNPs in soil environments, our study evaluated their effects on the metabolic activity of <i>Nitrobacter winogradskyi</i> ATCC 2539, a chemolithoautotrophic bacterium crucial for the nitrification process, which involves the oxidation of nitrite to nitrate in soil ecosystems. This study evaluated the effects of concentration ranges of CuNPs (2.5 to 162.7 mg L<sup>-1</sup>), CuONPs (3.2 to 203.6 mg L<sup>-1</sup>), and various pesticides (iprodione, carbendazim, and 2,4-D) and their derivatives (3,5-dichloroaniline, catechol, and 2,4-dichlorophenol) at concentrations ranging from 0.04 to 2.56 mM. CuSO<sub>4</sub> was also used as a control for comparative purposes. Our findings indicated that the CuNPs significantly inhibited the metabolic activity of <i>N. winogradskyi</i>, resulting in a reduction of up to 95% at concentrations of ≥2.5 mg L<sup>-1</sup>. The CuONPs were less toxic, while the pesticides and their derivatives generally showed lower toxicity. Notably, combinations of CuNPs with pesticides or their derivatives maintained high toxicity levels comparable to those of the CuNPs alone. According to the Loewe additivity model, these effects were largely additive and primarily associated with CuNPs or CuONPs. Protein profiling using matrix-assisted laser desorption/ionization (MALDI) time-of-flight (TOF)/TOF mass spectrometry (MS) revealed that carbendazim induced noticeable changes in protein profiles. These findings underscore the detrimental impacts of CuNPs and CuONPs on the metabolic activity of <i>N. winogradskyi</i>, posing a considerable risk to the health of agricultural soils. Overall, this research provides crucial insights into the risks associated with using CuNPs in agriculture, particularly regarding their potential threat to nitrifying microorganisms in soils. Copper ; Nanoparticle ; Nitrobacter ; Chemistry ; Pesticide ; Copper oxide ; Environmental chemistry ; Nanotechnology ; Materials science ; Nitrite ; Biology ; Organic chemistry ; Ecology Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: Dmitrii Shevchenko | Yuriy I. Horak | N.I. Tischenko | D. B. Pyshna | Мыкола Д. Обушак | I.B. Sobechko
Source: Voprosy Khimii i Khimicheskoi Tekhnologii (article, 2025-04-01)
Field: Chemistry — Organic Chemistry

Thermodynamic parameters of the solubility of 3-(1,5-diphenylpyrrol-2-yl)propanoic acid in organic solvents For the first time, the temperature dependence of the solubility of 3-(1,5-diphenylpyrrol-2-yl)propanoic acid was experimentally determined in eight organic solvents (methyl acetate, ethyl acetate, acetone, acetonitrile, n-propanol, isopropanol, n-butanol, and isobutanol) within the temperature range of 275.5–322.0 K at atmospheric pressure. Based on the solubility data, the enthalpies and entropies of solvation were calculated. Using differential thermal analysis, the enthalpy of fusion at the melting point (Tfus=442.41.5К) was determined. The equations for recalculating the enthalpies and entropies of fusion to 298 K are presented. The thermodynamic parameters of the mixing process of 3-(1,5-diphenylpyrrol-2-yl)propanoic acid with the solvents were also calculated. A compensation effect in the thermodynamic parameters of mixing was established, and the nature of the interactions between the solvent and the dissolved substance was analyzed. Propanoic acid ; Solubility ; Chemistry ; Organic chemistry Chemical Thermodynamics and Molecular Structure ; Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies
Authors: Xin Xu | J.B. Chen | Wenhao Liang | Shixiao Xu | Wanli Zhao | Qizhi Wang
Source: Medicinal Plant Biology (article, 2025-01-01)
Field: Materials Science — Biomaterials

Review on chemical constituents and pharmacological activities of genus &lt;i&gt;Euodia&lt;/i&gt; <italic>Euodia rutaecarpa</italic> (Juss.) Benth., commonly known as Wu Zhu Yu in traditional Chinese medicine (TCM), is a widely used medicinal plant belonging to the Rutaceae family. With a rich history spanning thousands of years, it is primarily valued for its fruits, which have been utilized in East Asia to treat a variety of ailments. <italic>E. rutaecarpa</italic> exhibits a broad range of pharmacological effects, including the ability to inhibit gastrointestinal motility, relieve diarrhea, prevent ulcers, and exert anti-tumor and anti-inflammatory properties. Modern pharmacological studies have further revealed its anti-tumor activity, immune-modulating effects, and potential role in weight management. Given its diverse therapeutic applications, there has been a significant increase in research related to <italic>E. rutaecarpa</italic> in recent years. According to the investigation, research on <italic>E. rutaecarpa</italic> began as early as 1915. This review systematically examines the latest research progress on the bioactive chemical constituents, pharmacological activities, and clinical applications of <italic>E. rutaecarpa</italic>. It comprehensively summarizes the bioactive compounds identified in this plant genus, including 58 indolo quinazoline alkaloids, 85 quinolone alkaloids, and 21 limonoid components. Additionally, it provides an in-depth analysis of the specific mechanisms underlying the pharmacological activities of <italic>E. rutaecarpa</italic>. Finally, the review discusses the limitations of current research, such as the risk of neurotoxicity, and outlines future research directions, including toxicity optimization through structural modification and the development of novel drug delivery systems. This work provides a theoretical foundation for the in-depth development of <italic>E. rutaecarpa</italic> and offers innovative perspectives for the research paradigm of multi-target natural medicine. Genus ; Chemical constituents ; Chemistry ; Biology ; Zoology ; Chromatography Phytochemistry and Bioactive Compounds ; Pharmacological Effects of Natural Compounds ; Quinazolinone synthesis and applications
Authors: Sumita Kumari | Amit Sharma | Navgeet Kaur | Sonia Yadav
Source: International Research Journal of Multidisciplinary Scope (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Novel Coumarin Chalcone Derivatives: Synthesis and Anticancer Evaluation Breast cancer is the most frequently diagnosed disease which affects women ’s worldwide. Aggressiveness of cancer cells has thwarted several scientific approaches, preventing their invasion and spread to nearby tissues despite scientists’ unrelenting attempts. In this study, a series of coumarin chalcone hybrids were designed and synthesised by Vilsmeier-Haack, nucleophilic aromatic substitution and Claisen condensation reaction. Characterization of derivatives done by spectral studies such as IR, NMR and Mass spectrometry. The purpose of this work was assessing the cytotoxic effects of recently synthesised coumarin chalcone compounds on breast cancer cell lines (MCF-7). Swiss ADME web tool and computational data from computer-assisted software were used to compare the results. According to molecular docking all the produced molecules met Lipinski’s rule. Additionally, findings from cytotoxicity tests showed that substances 5h and 5i displayed significant efficacy against MCF-7 cells with GI50 (9.8 and 9.6μg/ml respectively), according this study, the compounds mentioned above had more antitumor effects on MCF-7 cell lines (human breast cancer) than standard drug Imatinib (IG50 = 9.4μg/ml). GraphPad prism was used for data analysis. Consequently, it is possible to see compounds 5a, 5e, 5h and 5i as potential agent against MCF-7. It is concluded that the potential of synthesised hybrids could be more effective in aggressive breast cancer (MCF-7). Chalcone ; Coumarin ; Chemistry ; Pharmacology ; Traditional medicine ; Combinatorial chemistry ; Stereochemistry ; Medicine ; Organic chemistry Synthesis and biological activity
Authors: Lini Yang | Pengbo Zhu | T. Li | Yueyue Jiao | Xiangbin Cai | Jie Liang | Hexin Zhang | Ning Wang | Xiaowen Chen | Hongyang Liu
Source: Nano Research (article, 2025-01-06)
Field: Materials Science — Materials Chemistry

Highly efficient layered Ir sub-nanoclusters for antibacterial application Atomically dispersed nanozymes have garnered immense attention within the biomedical field, while precisely designing these nanozymes and elucidating their intricate structure-performance relationships of their structures and antibacterial performance remain the formidable challenges. Herein, we fabricated defect-rich graphene supported layered Ir cluster nanozymes for antibacterial applications. Steady-state kinetic experiments revealed that the layered Ir clusters exhibited the higher catalytic efficiency of 1.16 mM<sup>-1</sup> s<sup>-1</sup> with TMB and 0.18 mM<sup>-1</sup> s<sup>-1</sup> with H<sub>2</sub>O<sub>2</sub>, compared to Ir nanoparticle (0.55 mM<sup>-1</sup> s<sup>-1</sup>, 0.1 mM<sup>-1</sup> s<sup>-1</sup>) and the atomically dispersed Ir SAzyme (0.3 mM<sup>-1</sup> s<sup>-1</sup>, 0.039 mM<sup>-1</sup> s<sup>-1</sup>) and other previously reported single-atom nanozymes. Moreover, both experimental results and density functional theory studies disclosed that the layered Ir clusters exhibited the enhanced ability to facilitate the conversion of hydrogen peroxide into hydroxyl free radicals, signifying the higher catalytic efficiency than that on Ir nanoparticles and Ir single-atoms. Notably, the Ir cluster nanozyme with robust peroxidase-like activity had 100% antimicrobial rate against <em>E. coli</em> and <em>S. aureus</em>, underscoring its potential applications in antibacterial fields. Nanoclusters ; Catalysis ; Nanoparticle ; Density functional theory ; Chemistry ; Hydrogen peroxide ; Cluster (spacecraft) ; Nanotechnology ; Radical ; Materials science ; Crystallography ; Computational chemistry ; Organic chemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Carbon and Quantum Dots Applications
Authors: Shweta Sanwer | Aayesha Nasreen | Baijayantimala Swain | Jagruti Peddapaka | Ravi Alvala | Mohammed Arifuddin
Source: Discover Chemistry. (article, 2025-02-18)
Field: Chemistry — Organic Chemistry

Synthesis and antimicrobial evaluation of novel 8-hydroxyquinoline containing benzimidazole hybrids In the present study a series new 8-hydroxyquinoline-Benzimidazole hybrids (6a–l) were designed, synthesized (6a–l) by using conventional synthetic methods and assayed for their antimicrobial evaluation. The newly synthesized compounds (6a–l) were screened for their antibacterial activity against four strains i.e., E. coli, S. aureus, P. aeruginosa and B. subtilis and antifungal activity tested against A. niger and C. albicans. The compounds 6b, 6c, 6g, 6h, 6i, 6k and 6l are found to be active against all 4 bacterial strains. The compounds 6a, 6b, 6c, 6g, 6h, 6i, 6k and 6l are showing almost same antifungal activity when compared to the standard drug Voriconazole against A. niger. Whereas, In the case of C. albicans the compounds 6c, 6g, 6h, 6i, 6j, 6k and 6l are showing good antifungal activity. The MIC studies revealed that these compounds were showing the MIC values between 3.9 and 62.5 μg/ml for all the four bacterial strains. Among all the compounds, the compound 6g was showing the 3.9 μg/ml MIC value for E. coli and P. aeruginosa and found to be most potent compound antibacterial agent. From the results of the MIC studies exhibit that these compounds were good antifungal agents and showing the MIC values ranging between 19.2 and 500 μg/ml for both A. niger and C. albicans. The compound 6f was emerged as most potent antifungal agent by exhibiting the 22.3 μg/ml MIC value for A. niger and 19.2 μg/ml MIC value for C. albicans. Thus it is anticipated that these compounds will emerged as potential antibacterial as well antifungal agents on further exploration. Benzimidazole ; Antimicrobial ; 8-Hydroxyquinoline ; Hybrid ; Combinatorial chemistry ; Chemistry ; Biology ; Organic chemistry ; Botany Synthesis and biological activity ; Synthesis and Biological Evaluation ; Multicomponent Synthesis of Heterocycles
Authors: Jingming Zhong | Jianjun He | Ying Xiong | Mengze Li
Source: Experimental and Therapeutic Medicine (article, 2025-09-19)
Field: Chemistry — Organic Chemistry

Potential of CXCR1/2 as a target for the treatment of inflammation and cancer (Review) C-X-C motif chemokine receptor (CXCR)1 and CXCR2 are chemokine receptors that serve critical roles in mediating immune and inflammatory responses. Their activation by chemokines, such as C-X-C motif chemokine ligand (CXCL)8/IL-8, can promote cell migration, proliferation and the release of additional inflammatory mediators, contributing to the progression of inflammatory diseases and cancers. By inhibiting the binding of CXCL8/IL-8 to CXCR1 and CXCR2, SCH527123 aims to disrupt these harmful processes and offers a promising therapeutic strategy. Research on immunotherapy, particularly focusing on targeting specific immune receptors and pathways, is experiencing a surge of interest and progress. Exploration of SCH527123 as a novel CXCR1 and CXCR2 antagonist has highlighted the potential of this approach in treating various diseases, particularly those involving inflammation and cancers. The preclinical success of SCH527123 in animal models of liver, pancreatic and ovarian cancers has underscored its potential as an anti-inflammatory and anti-tumor agent. These findings suggest that targeting CXCR1/2 signaling may represent a viable approach for treating a broad range of malignancies. Furthermore, interest in SCH527123 as a potential treatment for COPD and asthma has suggested its potential applications beyond cancer therapy. Therefore, SCH527123 represents a new drug candidate with potential in the fields of inflammation and cancer. Although challenges remain in translating preclinical findings into clinical benefits, ongoing research and development efforts on using SCH527123 hold promise for improving the survival and quality of life of patients with these devastating diseases. Inflammation ; Chemokine ; CXC chemokine receptors ; Chemokine receptor ; Immune system ; Cancer ; Immunotherapy ; Oncogene ; Receptor Synthesis and biological activity ; Curcumin's Biomedical Applications ; Cytokine Signaling Pathways and Interactions
Authors: Abdulelah S. Alshehri | Bryan Tantisujjatham | Maher M. Alrashed
Source: Industrial & Engineering Chemistry Research (article, 2025-05-02)
Field: Materials Science — Materials Chemistry

Uncertainty-Aware Deep Reinforcement Learning Approach for Computational Molecular Design Designing molecules with tailored properties is crucial for the development of functionally superior and environmentally sustainable chemical products and processes. However, existing computational screening methods often overlook the crucial impact of property uncertainties in computational molecular design (CMD), potentially leading to solutions that violate design constraints and underperform in practice. Herein, we introduce a novel deep reinforcement learning (DRL) framework, DRL-CMD, that uniquely integrates graph-based fragment representation and property uncertainty quantification to systematically and confidently navigate the vast chemical space. To assess its efficacy, DRL-CMD is evaluated against literature-reported candidates in four molecular design cases, aiming to generate superior molecules with reduced uncertainties in molecular properties. DRL-CMD substantially improves molecular design outcomes, reducing constraint violations by an average of 39% and uncertainty margins by 27% compared with literature-reported molecules. Such improvements are particularly notable in complex design cases with limited data sets and extreme property ranges. These findings underscore DRL-CMD’s potential to accelerate the development of multiscale chemical products and processes by explicitly quantifying and managing uncertainties. Reinforcement learning ; Computer science ; Artificial intelligence ; Machine learning Machine Learning in Materials Science ; Process Optimization and Integration ; Advanced Multi-Objective Optimization Algorithms