jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Noorgul Noori | Ahmad Wali Ataye | Abdul Musawer Bayan | Rafiullah Shirzadi | Mohammad Esmail Ahmadyar
Source: Afghanistan Journal of Basic Medical Science (article, 2025-01-17)
Field: Materials Science — Materials Chemistry

Structural Insights into Taxifolin's Potential Inhibition of AHL Synthase via Molecular Docking and Dynamics Simulations Background: The extensive application of antibiotics for bacterial disease treatment has resulted in the emergence of antibiotic resistance and biofilm formation, a significant issue that contributes to increased illness and death rates. Quorum sensing (QS) is cell-cell communication in bacteria involved in the formation of biofilm in which this pathway is triggered by signaling molecules called auto inducers. Inhibition of enzymes that produce such signaling molecules, for instance, acyl-homoserine lactone synthase (AHL) in QS would be appreciable to enhance the effect of antibiotics and prevent biofilm formation. Taxifolin, a subclass of flavanonols in the flavonoids, with its diverse medicinal properties was used in this study to verify the inhibition of the acyl-homoserine lactone synthase enzyme. Methods: For finding the interaction and binding affinity between taxifolin and AHLs synthase, molecular docking was applied, using Autodock 4.2.2. MD simulations were launched to find the free enzyme and enzyme/ligand molecular structure in detail, utilizing the AMBER99SB force field within the GROMACS 2019.6 software. Results: Outcomes from molecular docking and molecular dynamics simulations revealed favorable hydrogen bonds and van der Waals interactions between taxifolin and AHLs synthase. Using taxifolin as an inhibitor analog to target AHLs synthase showed an effective strategy against multi-drug resistance and biofilm formation. Conclusion: We utilized computational techniques such as molecular docking and molecular dynamics simulations to propose that taxifolin, known for its diverse health benefits, could potentially inhibit AHL synthase. Molecular dynamics ; Docking (animal) ; Taxifolin ; Chemistry ; Computational biology ; Biology ; Computational chemistry ; Biochemistry ; Medicine Enzyme Structure and Function ; Cancer, Hypoxia, and Metabolism ; Protein Kinase Regulation and GTPase Signaling
Authors: Raj Kumar Mandal
Source: International Journal of Sciences and Innovation Engineering (article, 2025-09-08)
Field: Materials Science — Biomaterials

Nanobots and Pharmacological Interventions: A Future Perspective on Eradicating Multidrug Resistant Tuberculosis Background: Multidrug Resistant tuberculosis (MDR-TB) is a major global public health concern due to treatment failure, prolonged treatment duration and non-compliance. These granulomatous lesions cannot be easily surrounded by conventional drug treatment, thus providing an opportunity for survival of M. tuberculosis. All those limitations would be canceled at the revolutionary level, thanks to nanotech and in particular nanobots. Objective: In this study the application of the nanobots in the future and novel pharmacological agents for improving drug delivery system for TB strains developed resistance and effectiveness of drug therapy in the treatment of MDR-TB will be studied. Materials and methods: Systematic literature review (SLR) for recent updates of drug delivery systems and nanobots design and pharmacological intervention against tuberculosis (anti-TB) using peer-reviewed PubMed, Scopus and Science Direct databases (2015-2025). MDR-TB was chosen as a case study and new technologies were tested theoretically and experimentally for their applicability in treatment applications. Results: Nanobots have been shown able to navigate complex biological environments while specifically targeting pathology-laden macrophages and the selective delivery of drugs for controlled action. In addition to the recently developed pharmacological agents such as bedaquiline and delamanid, nanoparticle drug delivery would have an effect of sustaining the therapeutic concentration at sites of infection, while avoiding systemic toxicity and potentially shortening the therapeutic time course. Conclusion: Synergies based on the pharmacological aspects of nanobots are at the developmental stages, but it represents a paradigm shift in the treatment of MDR TB. Further collaborative research could transform these newly developed tools into powerful drugs to stop treatment even from strains of TB that are resistant to those drugs. Tuberculosis ; Drug ; Bedaquiline ; Multiple drug resistance ; Drug resistance ; Extensively drug-resistant tuberculosis ; Drug delivery Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Sunil Kumar Singh | Amanpreet Singh | Shruti Chittu | Shailesh Sharma
Source: Journal of Food and Drug Analysis (review, 2025-09-17)
Field: Chemistry — Organic Chemistry

Precision nanomedicine for anxiety: challenges, opportunities, and future directions in targeted drug delivery Nanoparticle-based drug delivery system represents one of the challenging strategies suggested to improve anxiety disorder therapeutic approaches, clinic challenges of delayed action, side effect-free designing and poor patient compliance. Traditional pharmacological agents can increase drug bioavailability and target specific brain regions, whereas nanoparticle-mediated controlled release offers enhanced precision and sustained action. The others in this review concentrate on several kinds of nanoparticle, including lipid-based, polymeric-metallic, and responsive nanoparticles, their use in anxiety medication. In addition, emphasis is placed on precision medicine that pertain the delivery of treatment based on an individual's genetic, environmental and lifestyle aspects. Also, it is looked into how artificial intelligence is being integrated into personalized nanoparticle formulations. Toxicity, regulatory hurdles and scalability are briefly discussed and future directions on smart and biodegradable nanoparticles are underlined. The present review highlights advantages of nanoparticle treatments and outlines a future direction of precision nanomedicine for anxiety. Nanomedicine ; Drug delivery ; Precision medicine ; Personalized medicine ; Targeted drug delivery ; Drug Fullerene Chemistry and Applications ; Pharmacological Receptor Mechanisms and Effects
Authors: Wei Lee Leong | Jagadese J. Vittal
Source: Chemistry - An Asian Journal (article, 2025-11-29)
Field: Materials Science — Biomaterials

A Calcium(II) Coordination Polymer Gel as a Highly Selective Fluorescent Chemosensor in Water for Cu(NO <sub>3</sub> ) <sub>2</sub> The development of metal-organic gels as chemosensors for detecting metal ions has gained significant attention due to their critical roles in biological and environmental systems. Among these, the detection and quantification of Cu<sup>2</sup>⁺ ions are particularly important, given the widespread industrial applications and the toxicity of its salts at elevated concentrations. Coumarin-based fluorescent chemosensors have emerged as promising candidates due to their low toxicity and ease of functionalization. In this study, we report the synthesis and characterization of N-(7-hydroxy-4-methyl-8-coumarinyl)-leucine (H<sub>2</sub>muleu) and its metal complexes. Remarkably, the Ca<sup>2</sup>⁺ complex forms a coordination polymeric (CP) gel, with gelation being highly specific to the choice of metal salt, ligand, and solvent. The resulting metal-organogel exhibits intense blue fluorescence at 455 nm, with significantly enhanced emission compared to the free H<sub>2</sub>muleu ligand. Both H<sub>2</sub>muleu and its Ca<sup>2</sup>⁺ complex demonstrate high selectivity and sensitivity as fluorescent chemosensors for Cu<sup>2</sup>⁺ ions, especially as nitrate ions in aqueous media, with low detection limits. Notably, the fluorescence is completely quenched upon interaction with Cu<sup>2</sup>⁺ ions, enabling naked-eye detection under UV light. This work introduces a rare water-soluble, highly selective, and sensitive chemosensor system for Cu<sup>2</sup>⁺ ions, with potential applications in biological and environmental monitoring. Fluorescence ; Metal ions in aqueous solution ; Selectivity ; Aqueous solution ; Metal ; Ion ; Polymer Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Aliyu Shehu | Oluwole Okunola Joshua | Uduma A. Uduma
Source: Research Square (preprint, 2025-12-11)
Field: Materials Science — Materials Chemistry

Comparative Evaluation of Nano-based Ointments: AgNP, CuNP and ZnNP Formulations Antimicrobial ; Nanoparticle ; Fourier transform infrared spectroscopy ; Absorption spectroscopy ; Absorption (acoustics) ; Infrared spectroscopy ; Nanoscopic scale ; Silver nanoparticle Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Advancements in Transdermal Drug Delivery
Authors: Feifan Xu | Hao Liu | Zhihan Jin | Tianci Huang | Chuanqi Tang | Chee Leong Tan | Yi Fang Shi | Shancheng Yan
Source: Nanomaterials (review, 2025-11-10)
Field: Chemistry — Organic Chemistry

Chiral Materials: Multidisciplinary Progress and Emerging Frontier Application Prospects Chiral materials have shown promising application prospects across various disciplines in recent years due to their unique structural asymmetry and the resulting chiral dependence in optical, electrical, and biomedical applications. However, the existing literature lacks a unified summary of its applications in different fields. This review systematically introduces the applications of chiral materials in optics, electricity, quantum science, and biomedicine. Based on circular dichroism and chiral inversion aggregation-induced emission, chiral materials enable efficient circularly polarized light emission/detection, advancing chiral perovskite and spin light-emitting diodes. In quantum science, in-depth studies of the chiral-induced spin-selectivity effect and chiral topological superconductors support spintronic devices and quantum computing. They facilitate the development of high-efficiency energy conversion devices and high-performance chiral electrochemical sensors. In biomedicine, they excel in enantioseparation, targeted drug delivery, and theranostics. In the future, chiral materials will develop towards multi-functional integration, intelligent response, and high-performance devices. Their in-depth applications in three-dimensional display technology, low-power spin storage devices, green catalytic systems, and precision medicine will provide innovative solutions to energy, environmental, and health challenges. Spintronics ; Circular dichroism ; Chirality (physics) ; Multidisciplinary approach ; Quantum ; Asymmetry ; Quantum technology Synthesis and Properties of Aromatic Compounds ; Magnetism in coordination complexes ; Luminescence and Fluorescent Materials
Authors: Sorur Yazdanpanah | Silvia Romano | Fabrizia Sepe | Umberto Galderisi | Gianfranco Peluso | Raffaele Conte
Source: Progress on Chemistry and application of Chitin and its Derivatives (article, 2025-09-28)
Field: Materials Science — Biomaterials

Nanosized chitosan systems for regenerative medicine Nanoscience and nanotechnology have revolutionised medicine, leading to groundbreaking advancements in drug delivery, gene therapy, and tissue regeneration. Among nanomaterials, nanoparticles stand out due to their high surface-to-volume ratio and tunable physicochemical properties. Chitosan, a biopolymer derived from chitin, has attracted considerable attention for its biocompatibility, biodegradability, and antimicrobial and antioxidant properties. However, its limited solubility necessitates chemical modifications to enhance its biomedical applicability. Recently, nanosized chitosan has emerged as a promising material for regenerative medicine, offering improved mechanical and biological properties that support tissue repair. This review examines the use of chitosan nanoparticles in regenerative medicine, with a focus on their applications in bone and cartilage regeneration, cardiac tissue repair, skin regeneration and wound healing, nervous system repair, and drug and gene delivery. By highlighting recent advancements and existing challenges, this review analyses the potential of chitosan-based nanosystems as a versatile and effective biomaterial for regenerative therapies. Regenerative medicine ; Chitosan ; Biomaterial ; Tissue engineering ; Regeneration (biology) ; Drug delivery ; Antimicrobial drug ; Biocompatible material Silk-based biomaterials and applications ; Bone Tissue Engineering Materials ; Electrospun Nanofibers in Biomedical Applications
Authors: S.N. Saravanamoorthy
Source: Journal of Advanced Sciences (article, 2025-04-11)
Field: Chemistry — Organic Chemistry

COMPUTATIONAL INVESTIGATION OF STRUCTURAL, SPECTRAL, ELECTRONIC, AND PHARMACOLOGICAL PROPERTIES OF 4-TRIFLUOROMETHYL PHENYL THIOUREA AND 4-TRIFLUOROMETHYL PHENYL ISOTHIOCYANATE: INSIGHTS INTO NONLINEAR OPTICAL AND ANTICANCER POTENTIALS The structural, spectral, thermodynamic, and electronic properties of the two investigated compounds, 4-Trifluoromethyl Phenyl Thiourea (4TFMPTU) and 4-Trifluoromethyl Phenyl Isothiocyanate (4TFMPIC), have been systematically analyzed using computational approach. The optimized molecular geometries confirm the stability and reliability of the calculated bond lengths and bond angles, which align closely with experimental and previously reported values. Spectral investigations, including IR and UV-Vis analyses, further reinforce the presence of functional groups and confirm the vibrational characteristics associated with the C-H, C-N, C-F, and C=S bonds. The UV spectra reveal significant electronic transitions (n → π* and π → π*), indicating the compounds' optical activity and potential applications in photonics and optoelectronics. Mulliken atomic charges and Molecular Electrostatic Potential (MEP) maps offer a detailed understanding of electron distribution and reactive sites. The lower energy gap of 4TFMPTU (2.12 eV) suggests greater chemical reactivity and potential utility in various chemical and biological processes. The higher global softness and electrophilicity index values also indicate that 4TFMPTU is more susceptible to electronic transitions, making it a versatile molecule for further functionalization. Polarizability and hyperpolarizability assessments indicate strong nonlinear optical (NLO) properties, particularly for 4TFMPIC, which exhibits a β value 7.95 times higher than that of urea. These findings highlight its potential in optical applications, such as sensors, switches, and other photonic devices. The docking analysis revealed strong binding affinities of both compounds with multiple target proteins, emphasizing 4TFMPTU as a highly potent breast cancer inhibitor with a binding affinity of -6.0 kcal/mol and several stabilizing interactions. Similarly, 4TFMPIC demonstrated notable binding efficacy, exhibiting a binding affinity of -5.7 kcal/mol. Both compounds displayed low excretion rates, indicating prolonged retention in the body, which may enhance their therapeutic potential. Furthermore, their role as substrates for CYP1A2 suggests improved bioavailability by reducing metabolic degradation. Both 4TFMPTU and 4TFMPIC demonstrate considerable promise as potential drug candidates, particularly for addressing breast cancer. Trifluoromethyl ; Thiourea ; Isothiocyanate ; Chemistry ; Phenyl isothiocyanate ; Nonlinear optical ; Nonlinear system ; Computational chemistry ; Medicinal chemistry ; Organic chemistry ; Physics Synthesis and biological activity ; Nonlinear Optical Materials Research ; Free Radicals and Antioxidants
Authors: Amal Vijay | Giacomo Salvadori | Frank Biedermann | Giulia Rossetti | Paolo Carloni | Davide Mandelli
Source: ChemRxiv (preprint, 2025-07-03)
Field: Chemistry — Spectroscopy

Binding of adamantane and diamantane derivatives to the Cucurbit[7]uril -based Metabolite Binding Synthetic Receptor: insights from metadynamics calculations based on a new force field High‑affinity host–guest systems, such as Cucurbit[n]uril (CBn) macrocycles, are vital across various scientific and technological fields – such as targeted drug delivery, smart (self‑healing) materials, sensitive biosensors, and molecular diagnostics – due to their exceptional molecular recognition capabilities. Molecular simulation (MS)-based predictions of ligands’ binding poses and affinities on the macrocycles would greatly help optimize such host-guest systems. Yet, the poor accuracy of force fields (FFs) for these synthetic receptors has limited the applicability of MS thus far. Here, we demonstrate that incorporating electron density-derived Lennard-Jones parameters and charges into FFs can drastically improve the accuracy of free-energy calculations for these systems. As a test case, we focus on five adamantane derivatives and two diamantane derivatives in complex with one of the macrocycles, CB7. Our free energies of binding, calculated via multiple-walker well-tempered funnel metadynamics, turned out to be in fair agreement with experiment for all the adamantane molecules. For the larger diamantane molecules, we still observe a discrepancy with experiments, which calls for deeper investigation. Overall, the calculations also provide insight into the binding mechanism and the role of the solvent. In particular, the chemical structures of the ligands and the ion strength play an important role in the binding process. Adamantane ; Metadynamics ; Metabolite ; Chemistry ; Force field (fiction) ; Computational chemistry ; Stereochemistry ; Molecular dynamics ; Organic chemistry ; Biochemistry ; Computer science Mass Spectrometry Techniques and Applications ; Supramolecular Chemistry and Complexes ; Nuclear Physics and Applications
Authors: J. Nandhini | Karthikeyan Elumalai
Source: Research Square (preprint, 2025-06-16)
Field: Materials Science — Materials Chemistry

Green-Synthesized Silver Nanoparticle-Loaded PVA Nanofibers for Antioxidant, Antibacterial, and Wound Healing Applications Nanofiber ; Nuclear chemistry ; Silver nanoparticle ; Polyvinyl alcohol ; Antibacterial activity ; Fourier transform infrared spectroscopy ; DPPH ; Ascorbic acid ; Scanning electron microscope ; Nanoparticle ; Materials science ; Electrospinning ; Aqueous solution ; Chemistry ; Antioxidant ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Polymer ; Composite material Nanoparticles: synthesis and applications ; Electrospun Nanofibers in Biomedical Applications ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Lina Mao | Yan Zhang | Na Zhu | Xueming Wang | Tianjun Liu
Source: Frontiers in Immunology (article, 2025-11-26)
Field: Materials Science — Biomaterials

Enhanced therapeutics of cabazitaxel via polycarboxylate conjugation: improved solubility, safety, and antitumor efficacy This study establishes polycarboxylate conjugation as a promising strategy for developing safer and more effective chemotherapeutic agents through rational molecular design, successfully decoupling antitumor efficacy from systemic toxicity. Cabazitaxel ; Prodrug ; SAFER ; Chemotherapeutic drugs ; Decoupling (probability) Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Dendrimers and Hyperbranched Polymers
Authors: Rima Haichour | Badis Aouzal | Hamdi Bendif | Mehmet Öztürk | Gulin Gumusbulut Sener | Fehmi Boufahja | Khellaf Rebbas | Walid Elfalleh | Susana Rodríguez‐Couto | Stefanıa Garzoli
Source: Journal of Chemistry (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Phytochemical Profiling by HPLC‐DAD, GC‐MS, and ICP‐OES and Bioactive Potential of <i>Salsola kali</i> L.: Structural Elucidation and ADME/T Evaluation for Pharmacological Insights Salsola kali L., a halophytic plant renowned for its resilience in arid and saline environments, possesses a rich and diverse phytochemical profile with significant bioactive potential. This study provides a comprehensive phytochemical and pharmacological evaluation of S. kali extracts, employing an integrative analytical approach combining gas chromatography‐mass spectrometry (GC‐MS), inductively coupled plasma‐optical emission spectrometry (ICP‐OES), and high‐performance liquid chromatography‐diode array detection (HPLC‐DAD). The phenolic composition of the methanolic extract revealed 17 identified compounds, with quercetin 3‐O‐β‐galactoside (14.74 mg/g extract) and pyrocatechol (14.54 mg/g extract) being the most abundant, followed by other notable compounds highlighting the plant’s phenolic diversity. Furthermore, bioavailability and pharmacokinetic properties of the identified bioactive compounds were predicted using SwissADME and pkCSM tools, revealing favorable drug‐like characteristics. GC‐FID analysis revealed that the hexane extract primarily contained saturated fatty acids, with palmitic acid being the most abundant, comprising 55.17% of total fatty acids. The mineral content analysis revealed a rich profile of essential macro‐ and micronutrients, with potassium (2.62%) as major constituents, alongside high levels of iron (379.82 mg/L). Pharmacological assessments demonstrated significant antioxidant activity, with the methanol extract showing moderate DPPH radical scavenging activity (IC 50 = 90.85 ± 0.91 μg/mL), while the hexane extract exhibited lower activity (IC 50 = 542.59 ± 2.68 μg/mL). The methanol extract also displayed promising enzyme inhibitory effects, with moderate activity against butyrylcholinesterase (BChE) and notable inhibition of α ‐glucosidase. However, acetylcholinesterase (AChE) inhibition was not observed at concentrations below 200 μg/mL. This study elucidates the structural and functional attributes of S. kali metabolites, emphasizing their potential as antioxidants, enzyme inhibitors, and nutrient sources for therapeutic use. Phytochemical ; Bioavailability ; DPPH ; Nutraceutical ; ABTS ; Quercetin ; Butyrylcholinesterase Chromatography in Natural Products ; Bioactive natural compounds ; Plant chemical constituents analysis
Authors: Arumugam Priya | Shachindra L. Nargund | Mahesh Kumar N | S A Prajwal
Source: International Journal of Scientific Development and Research (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Spirooxindole Derivatives as Anticancer Agents: A Comprehensive Review on Synthetic Strategies (2019 2025) Spirooxindole derivatives have emerged as a vital class of heterocyclic compounds with significant relevance in modern medicinal chemistry, particularly in the discovery of anticancer drugs. The spirooxindole core, defined by a unique spiro-fusion at the C-3 position of the oxindole nucleus, first gained attention through natural products such as spirotryprostatins, horsfiline, and rhynchophylline, which exhibited potent bioactivity. Their rigid, three-dimensional architecture offers improved metabolic stability and target selectivity, making them valuable in therapeutic design. This review summarizes recent synthetic advancements (2019–2025) in regio- and stereoselective approaches, including green, metal-free, and enantioselective methods. It highlights strategies for scaffold diversification through the incorporation of pharmacophores and heterocyclic motifs, contributing to the development of bioactive hybrids targeting cancer-related proteins such as MDM2, tubulin, CDKs, and EGFR. By integrating foundational chemistry with modern innovations, this review provides a concise reference for researchers in synthetic and medicinal chemistry. Combinatorial chemistry ; Computer science ; Chemistry Synthesis and biological activity