jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Renjith VishnuRadhan | Shagnika Das | Abiha Ashar
Source: Discover Chemistry. (article, 2026-04-03)
Field: Chemistry — Organic Chemistry

Widespread use of sanitising products introduces chemicals of concern into human and environmental systems The growing reliance on non-pharmaceutical interventions (NPIs) during global health crises has underscored the crucial role of sanitising products in infection control. Unlike soap, which primarily relies on mechanical removal of pathogens, sanitisers often have complex chemical formulations, raising concerns about their long-term impacts, such as bioaccumulation, carcinogenicity, and adverse environmental effects in the wake of emerging health crises that warrant NPIs. This article synthesises the current understanding of the impacts of chemical ingredients in sanitisers, using data from nine countries. We identify a suite of ~ 27 "ingredients of concern" (IOC) from the collated 130 ingredients by toxicological profiles using the Pred-Skin 3.0 predictive model and categorise these IOC by their potential to cause sublethal toxicity in humans and non-target organisms and present a critical and original appraisal of their ecological and health implications. The results showed that IOC are present in sanitisers from all the selected countries. Additionally, the article highlights an emerging nexus between sanitiser ingredients, One Health and policy perspectives. As the global community prepares for future pandemics and the continued emergence of immunity-evading pathogens, this study highlights the urgent need for stricter oversight and comprehensive risk assessment of sanitiser formulations to ensure that NPIs remain both effective and safe across human and environmental domains. Nexus (standard) ; Warrant ; Human health ; Pandemic ; Public health ; Chemical toxicity ; Risk assessment ; Hazardous waste Antimicrobial agents and applications ; Food Safety and Hygiene ; Child Nutrition and Water Access
Authors: Shisheng Huang | Deen Duan | Jilong Luo | Jiean Chen | Zhaofeng Wang
Source: Nature Communications (article, 2026-01-22)
Field: Chemistry — Organic Chemistry

Harnessing PV-oxirene for the modular synthesis of α-Oxy carbonyls α-Oxy carbonyl compounds, characterized by their distinct electronic and topological properties, represent highly versatile building blocks and modifiers for functional molecules. Despite their potential, the synthetic challenges associated with these compounds have limited their exploration in chemical biology and drug discovery. In this study, we address this limitation by introducing a general Cu-catalyzed three-component carbonyl 1,2-transposition reaction, which proceeds via a P<sup>V</sup>-oxirene intermediate. Our method employs I<sup>III</sup>/P<sup>V</sup>-hybrid ylides as carbene precursors to generate α-P<sup>V</sup>-Cu-carbenes, which subsequently facilitate the formation of P<sup>V</sup>-oxirene species. This intermediate undergoes regioselective ring-opening by carboxylate anions, followed by acylation of a third nucleophile, enabling the modular assembly of α-oxy carbonyl compounds. This strategy provides efficient access to α-oxy esters, amides, and thioesters, exhibiting broad tolerance to various functional groups. Furthermore, these compounds exhibit remarkable chemical versatility, as demonstrated in the synthesis of depsipeptides and late-stage drug modification, underscoring their applicability across diverse research areas. Our findings not only significantly expand the structural diversity of accessible α-oxy carbonyls but also introduce a versatile and biocompatible synthetic linkage for chemical synthesis. Regioselectivity ; Modular design ; Chemical biology ; Acylation ; Carbene ; Drug discovery Cyclopropane Reaction Mechanisms ; Metal-Catalyzed Oxygenation Mechanisms ; Synthetic Organic Chemistry Methods
Authors: Artyom Savelyev | D. P. Khrustalev | I.V. Loseva | Azamat Yedrissov | Anastassiya Khrustaleva | Shapovalenko Sofiya | Marlen Kiikbayev | Rusyaeva Polina | Kazantsev Vladimir
Source: Pharmaceuticals (article, 2026-02-12)
Field: Chemistry — Organic Chemistry

Structural and Functional Aspects of DHPM-Thiones and Their Derivatives: A Critical Review of Pharmaceutical Potential <b>Background</b>: Amidst escalating global challenges such as antimicrobial resistance and post-COVID therapeutic gaps, dihydropyrimidines (DHPs) and their thione derivatives have emerged as a highly promising scaffold for drug development. This systematic review aims to consolidate recent advancements (2020-2025) and evaluate the synthetic innovation, structure-activity relationships (SAR), and preclinical potential of these compounds. <b>Methods</b>: A systematic review was conducted according to PRISMA guidelines, searching multiple electronic databases (Scopus, PubMed, Web of Science). Sixty original studies from 2020 to 2025 meeting predefined inclusion criteria were selected for data extraction and qualitative synthesis. <b>Results</b>: The analysis reveals a surge in publications (over 300% since 2020). Key structural modifications, such as N-methylation to improve bioavailability and specific substitutions at C4/C5 positions, significantly enhance biological potency, yielding strong inhibitory effects against viral proteases and cancer cell lines. Notable compounds include the apoptosis inducer LaSOM 65 and multitarget Ru(II)-Biginelli hybrids. <b>Conclusions</b>: This review affirms the timeliness and translational potential of the DHP scaffold. The field shows bright prospects for advancing to phase I trials by 2030, urging intensified exploration to unlock novel pharmaceuticals from this versatile chemotype. Drug discovery ; Systematic review ; Web of science ; Drug ; Data extraction ; Drug development Multicomponent Synthesis of Heterocycles ; Synthesis and biological activity ; Synthesis of heterocyclic compounds
Authors: Weiweihe Liu | Tao Yao | Zhifeng Huang
Source: Science China Materials (article, 2026-01-05)
Field: Chemistry — Inorganic Chemistry

Chiral inorganic materials for asymmetric catalysis: mechanistic origins and design principles Abstract Asymmetric catalysis, which directs a reaction preferentially toward one enantiomer over its non-superimposable mirror image, is crucial for synthesizing chiral molecules with defined stereochemistry. Such selectivity is indispensable in pharmaceuticals, agrochemicals, and advanced materials, where opposite enantiomers often display markedly different properties and functions. Conventional asymmetric catalysis primarily relies on molecular catalysts, yet these often suffer from stability, recovery, and reaction scope, while chiral inorganic catalysts have recently gained attention as robust alternatives capable of tolerating demanding conditions and offer new routes to stereocontrol. In this review, we propose a mechanism-based classification of chiral inorganic catalysts into six categories: chiral ligand-induced catalysis, spin-polarized catalysis through the chiral-induced spin selectivity effect, photoinduced asymmetric catalysis, chiral confinement-driven catalysis, nanozyme-like catalysis, and chiral lattice-induced catalysis. This review shifts the focus from material type to mechanistic origin, enabling a clearer connection between chirality and catalytic function. We suggest that mechanistic understanding will support the rational design of efficient, selective, and long-lasting chiral inorganic catalysts, and open new directions in asymmetric catalysis. Catalysis ; Enantioselective synthesis ; Chirality (physics) ; Rational design ; Enantiomer ; Selectivity Asymmetric Hydrogenation and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Surface Chemistry and Catalysis
Authors: Ayush Bajpai | Hridesh Singh Chauhan | Utkarsh Sharma
Source: International Journal of Novel Research and Development (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Imidazole Scaffolds at the Forefront of Antifungal Drug Development: Synthetic Progress, Molecular Characterization, and In Vitro Pharmacological Insights. Imidazole-based compounds represent one of the most extensively explored heterocyclic scaffolds in antifungal drug discovery due to their broad-spectrum activity, favorable binding affinity toward fungal targets, and well-established clinical relevance. The increasing prevalence of invasive and resistant fungal infections has intensified the demand for novel antifungal agents with improved efficacy, selectivity, and safety profiles. In this context, imidazole scaffolds continue to attract significant attention owing to their structural versatility and amenability to chemical modification. This review critically examines recent advances in the synthesis of imidazole derivatives, highlighting innovative synthetic strategies, green chemistry approaches, and structure-driven design principles employed to generate chemically diverse antifungal candidates. Emphasis is placed on molecular characterization techniques, including spectroscopic and analytical methods, which are essential for structural confirmation and purity assessment. Furthermore, the review consolidates in vitro pharmacological findings reported for imidazole derivatives against clinically relevant fungal strains, with particular focus on activity trends, potency comparisons, and emerging structure–activity relationships. Mechanistic insights into antifungal action, including interactions with fungal cell membrane sterol biosynthesis and enzyme inhibition pathways, are also discussed where available. By integrating chemical, structural, and biological perspectives, this review aims to provide a comprehensive overview of the current antifungal landscape of imidazole scaffolds. The compiled insights are expected to assist researchers in rational scaffold optimization and facilitate the development of next-generation imidazole-based antifungal agents with enhanced therapeutic potential. Antifungal ; Imidazole ; Drug discovery ; Antifungal drugs ; Drug ; Antifungal drug ; Drug development Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles ; Marine Sponges and Natural Products
Authors: Ammara Shahid | Sana Sabahat | Aisha Naeem
Source: Biosensors (article, 2026-04-03)
Field: Chemistry — Organic Chemistry

Multifaceted Applications of Ruthenocene and Its Derivatives in Biomedicine, Energy Storage and Electrochemical Sensing Ruthenocene (Rc) and its derivatives form a structurally versatile class of metallocenes with unique and multifunctional applicability. This review presents a detailed analysis of Rc chemistry including the structural comparison with ferrocene, its redox behavior, and substituent effects. We also discuss its applications in sensing, energy storage, photochemistry, and biomedicine. Rc exhibits unique conformational and adaptive electronic properties based on one and two-electron oxidation processes. Electrochemical investigations of Rc to date indicate that its redox behavior is strongly dependent on the electrolyte system, exhibiting quasi-Nernstian characteristics, the formation of stabilized dimeric species [Rc2]2+, and interconversion among Ru(II), Ru(III), and Ru(IV) oxidation states. Rc-based systems exhibit superior performance as redox mediators and labels in electrochemical sensing systems in terms of electron-transfer kinetics, signal amplification, and surface immobilization. In the field of energy storage, Rc decreases the charging overpotential and increases the cycle life of Li-O2 batteries. Rc further acts as a photoinitiator via charge-transfer-to-solvent and efficient photoinduced electron transfer in metalloporphyrin and fullerene dyads. In biomedical research, Rc derivatives as well as bioconjugates possess promising anticancer activities, displaying reactive oxygen species generation, topoisomerase inhibition, thioredoxin reductase inhibition, receptor-mediated uptake, and target peptide conjugation. Given its flexible ligand design, electrolyte driven redox behaviors, and antiproliferative properties, Rc exhibits a very adaptive molecular scaffold for next generation electrochemical technologies as well as metallodrug design. Redox ; Electrochemistry ; Electron transfer ; Ruthenocene ; Ligand (biochemistry) ; Electrolyte ; Substituent Ferrocene Chemistry and Applications ; Metal complexes synthesis and properties ; Molecular Sensors and Ion Detection
Authors: Yamid Lancheros Castillo | Edgar A. Márquez Brazon | Yeimmy Peralta-Ruíz | Clemencia Chaves-Lopez | Oscar Saurith-Coronell | Carlos David Grande-Tovar
Source: Molecules (article, 2026-03-30)
Field: Materials Science — Biomaterials

Clove Essential Oil as an Antifungal Agent and Putative Dual-Action Antifungal Mechanism: Experimental Validation and Computational Insights into Orthosteric and Allosteric Modulation of Chitin Synthase I in Penicillium Species Fungal contamination during postharvest storage causes significant food losses, particularly due to <i>Penicillium expansum</i> and <i>Penicillium brevicompactum</i>, highlighting the need for sustainable antifungal alternatives. This study evaluated the antifungal potential of clove essential oil (<i>Syzygium aromaticum</i>) against <i>P. expansum</i> and <i>P. brevicompactum</i> by integrating in vitro assays with in silico analyses. Minimum inhibitory concentrations (MICs) were determined, and effects on fungal growth, membrane integrity, and spore germination were assessed. Molecular docking and molecular dynamics simulations were performed to evaluate the affinity and stability of the five most abundant GC-MS compounds that met predefined ProTox-II toxicity criteria (categories 5-6; LD<sub>50</sub> ≥ 2000 mg/kg) toward chitin synthase I (CHS I), a key enzyme in chitin biosynthesis. The oil exhibited strong inhibitory activity, with MIC values of 0.156 µL/mL against <i>P. expansum</i> and 0.312 µL/mL against <i>P. brevicompactum</i>, along with significant morphological and physiological alterations. Computational analyses indicated that trans-β-caryophyllene oxide and α-humulene form stable interactions at both the active and an allosteric site of CHS I, supporting a putative dual inhibitory mechanism. These findings highlight clove essential oil as a promising ecological alternative to synthetic fungicides and underscore the value of computational approaches for elucidating antifungal mechanisms in understudied species. Penicillium expansum ; Allosteric regulation ; Spore germination ; In silico ; Chitin ; Chitin synthase ; Penicillium ; Antifungal Nanocomposite Films for Food Packaging ; Plant-Microbe Interactions and Immunity ; Essential Oils and Antimicrobial Activity
Authors: Kullampalayam Krishnasamy Sivakumar | Srigand Rajendran | Akshaya Pandiyarajan | Surendar Dhandapani | Ritou Sittaram
Source: International Journal of Pharmaceutical Chemistry and Analysis (article, 2026-02-16)
Field: Chemistry — Organic Chemistry

A review: pyrimidine-based heterocyclic hybrids as emerging anticancer chemotypes: Structural innovations and therapeutic insights Pyrimidine derivatives possess remarkable pharmacological versatility and structural adaptability, making them pivotal in anticancer drug discovery. Their ability to interact effectively with biological receptors allows modulation of critical signaling pathways involved in tumor proliferation. Recent studies emphasize the potential of pyrimidine-based heterocyclic hybrids, particularly those incorporating bicyclic (benzothiazole, indole) and five-membered (oxazole, triazole, thiadiazole) moieties, which exhibit enhanced cytotoxicity and target selectivity. These hybrids demonstrate improved lipophilicity, π–π stacking, and enzyme inhibition, contributing to superior anticancer efficacy. Fused pyrimidine–five-membered systems further enhance planarity, electron delocalization, and receptor affinity, resulting in optimized pharmacokinetic behavior. The strategic hybridization of pyrimidine with diverse heterocyclic scaffolds thus represents a rational approach for designing potent and selective anticancer agents. This review summarizes recent advances, highlighting structure–activity relationships (SARs), binding mechanisms, and molecular design strategies guiding the development of next-generation pyrimidine-based anticancer chemotypes. Rational design ; Pyrimidine ; Cytotoxicity ; Anticancer drug ; Drug ; Signal transduction ; Structure–activity relationship ; Receptor Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Reactivity of Heterocycles
Authors: POORNIMA PANDEY | Anju Wala Singh | Sharda Shakya | RAJENDIRAN A
Source: Asian Journal of Pharmaceutical and Clinical Research (article, 2026-03-07)
Field: Chemistry — Organic Chemistry

STRUCTURAL DIVERSIFICATION AND ECO-FRIENDLY SYNTHESIS OF PHENYTOIN ANALOGS Phenytoin is a traditional antiepileptic drug of the hydantoin class, universally employed for seizure control in generalized tonic–clonic and focal seizures. Although effective, phenytoin is plagued by limitations such as low aqueous solubility, dose-dependent pharmacokinetics, and toxicity following chronic administration. These limitations have prompted the synthesis of several hydantoin analogs to enhance therapeutic effects, pharmacokinetics, and drug selectivity. This review focuses on chemically modified phenytoin derivatives, prepared using methods such as N-substitution, para-aryl functionalization, and heterocyclic hybridization, among others. Structural alteration was examined in their literature-cited pharmacological activities. Classical and advanced synthetic methods like microwave-assisted synthesis, solvent-free grinding, ultrasound irradiation, and continuous flow chemistry were also assessed for efficacy, sustainability, and yield of the product. Derivatives including mephenytoin, fosphenytoin, Schiff bases, and hybrid molecules incorporating thiazole, quinazolinone, and imidazole showed improved anticonvulsant, anti-inflammatory, antioxidant, antimicrobial, and anticancer activity. PEGylation and prodrug formation (e.g., Fosphenytoin) improved delivery and solubility profiles. Modern green synthesis techniques, particularly microwave and solvent-free reactions, significantly reduce reaction times while minimizing the environmental footprint. These methods not only enhanced synthetic efficiency but also benefited sustainable medicinal chemistry practices. Structural modification of the phenytoin has given rise to derivatives possessing better pharmacological profiles and broader therapeutic uses. The incorporation of green and highly efficient synthesis routes presents an exciting avenue for future drug discovery. Phenytoin continues to be a useful template in the field of medicinal chemistry, with continued application in the design of safer, better anticonvulsant drugs. Hydantoin ; Phenytoin ; Prodrug ; Drug ; Anticonvulsant ; Drug discovery ; Imidazolidine Quinazolinone synthesis and applications ; Multicomponent Synthesis of Heterocycles ; Microwave-Assisted Synthesis and Applications
Authors: Sandip M. Sonwane | Rahul G. Ingle
Source: Discover Nano (article, 2026-03-17)
Field: Chemistry — Inorganic Chemistry

Cu-based metal–organic frameworks: synthesis, biomedical applications, and beyond Copper-based metal organic frameworks (Cu-MOFs) represent a highly versatile family of porous crystalline materials valued for their tunable structures, redox-active Cu centers, and inherent biodegradability, which collectively increase their therapeutic and technological potential. This review provides an integrated overview of recent progress in synthetic approaches ranging from solvothermal and mechanochemical techniques to more sustainable, scalable green processes and emphasizes how precise control over coordination chemistry, defect formation, and surface engineering governs their physicochemical performance. Major biomedical advancements are highlighted, particularly their role as both drug delivery platforms and active therapeutic agents capable of generating reactive oxygen species for chemodynamic therapy, supporting synergistic phototherapies, and exerting antimicrobial effects, with innovations in stimuli-responsive designs and biomimetic modifications improving stability and targeting under physiological conditions. Additionally, the increasing importance of Cu-MOFs in catalysis, energy storage, and environmental remediation underscores their wide-ranging industrial significance. Nonetheless, challenges such as ensuring long-term biosafety, maintaining stability in biological environments, and achieving reproducible large-scale production continue to limit clinical translation. Future progress will rely on predictive design tools, deeper structure-function understanding, and standardized biological assessments. Overall, Cu-MOFs stand at the interface of materials science and biomedicine, with ongoing innovations poised to drive their evolution from promising laboratory systems into impactful real-world applications. Work (physics) ; MEDLINE ; Context (archaeology) ; Process (computing) Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Supramolecular Self-Assembly in Materials
Authors: Amanda Eiriz Feu | Lays Rafalscky | Renata Priscila Barros de Menezes | Marcus Tullius Scotti | Warley de Souza Borges
Source: Phytochemistry Reviews (article, 2026-01-31)
Field: Chemistry — Organic Chemistry

Isoquinoline alkaloids from Amaryllidaceae plants as potential agents against neglected tropical diseases: a review from 2019 to 2025 Abstract Neglected Tropical Diseases (NTDs) are a group of parasitic diseases that are a major global health issue, particularly in developing countries. Natural products continue to be an area of ac-tive research and may offer new and effective treatments for NTDs. In this sense, Amaryllidaceae species have been studied for their potential antiparasitic activity, such as trypanosomiasis, leish-maniasis and others. A review on Web of Science and Scopus database was carried out to examines those species of the family, which have hitherto been examined for antiparasitic activity at last seven years. In this study, a total of 22 experimental articles related to the theme were identified out of the 444 found in the search platform. Overall, the study listed more than 40 Amaryllidaceae alkaloids which displayed activities including antileishmanial, antiplasmodial, anti-Trichomonas, anti-Trypanosoma, and antiviral effects. A virtual screening study of the Amaryllidaceae alkaloid database was also conducted aiming to find promising molecules with active potential against NTD-causing parasites, Leishmania infantum , Leishmania amazonensis , Trypanosoma cruzi , and Schistosoma mansoni . This library of compounds was derived from a recent review that en-compassed 636 Amaryllidaceae alkaloids. After the in-silico study, it was possible to identify three alkaloids (zephycarinatine B, zephycarinatine H, and zephygrantine E) with multitarget active potential. These findings highlight the continued importance of these plant species as a source of compounds for studying NTD’s. Amaryllidaceae ; Amaryllidaceae Alkaloids ; Isoquinoline ; Alkaloid ; Lycorine ; Antiparasitic ; Web of science Chemical synthesis and alkaloids ; Advanced Synthetic Organic Chemistry ; Phytochemistry and biological activities of Ficus species