jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moses Dele Adams | Hannatu Manu | Swesme Enyioma-Alozie
Source: Tropical Journal of Natural Product Research (article, 2025-07-31)
Field: Materials Science — Biomaterials

Molecular Docking, Contraceptive Property and Histopathological Changes in Experimental Models by Digitaria exilis Grain Extract via Interference with Steroidogenesis at Ovarian Level The use of Digitaria exilis&nbsp;in traditional medicine for contraception has been scientifically validated without a report on the mechanism of its possible risk to women's fertility. Therefore, this study evaluated the potential mechanism of contraceptive property of aqueous grain extract of Digitaria exilis&nbsp;(AGEDE) in female Wistar rats using molecular docking and histopathological analysis. Twenty female rats were grouped into four (n=5). Group A served as control while groups B-D received (50, 100, and 200 mg/kg BW) of AGEDE for fourteen days. Serum and ovary levels of some reproductive biomarkers and histopathology and molecular docking analysis were conducted.&nbsp;Progesterone, FSH, LH, estrogen, and prolactin levels were altered&nbsp;at different AGEDE dosal levels&nbsp;in the serum and ovary of the animals. The histoarchitecture of ovarian and uterine tissues was altered by AGEDE, with severe infiltration of inflammatory cells, degenerated luteal cells, loosed ovarian stroma with severe vascular congestion, as well as degenerated endometrial glands with distorted hyperplasia, endometrium layer with deranged vascularization and severely fibrotic endometrium, respectively. Phytochemical analyses of AGEDE identified flavonoids, saponins, and tannins. Molecular docking analysis of previously documented compounds with 3β-hydroxysteroid dehydrogenase (3βHSD) revealed that ethylacetate had the highest docking score (-4.69227982), followed closely by 2,5-dimethylhydrazine (-4.61382103), while pyrazine (-3.80633807) had the least binding affinity. AGEDE&nbsp;demonstrated toxicity to the female reproductive organs via alteration and/or interference with steroidogenesis at the molecular, hormonal, enzymic, uterus,&nbsp;and ovarian levels. These interferences may affect fertility, conception, and pregnancy. Therefore, Digitaria exilis may be explored as a fertility-controlling agent. Endometrium ; Histopathology ; Docking (animal) ; Ovary ; Biology ; Internal medicine ; Endocrinology ; Medicine ; Pathology ; Veterinary medicine Phytochemistry and Bioactive Compounds ; Natural product bioactivities and synthesis ; Estrogen and related hormone effects
Source: International Research Journal of Modernization in Engineering Technology and Science (article, 2025-12-02)
Field: Chemistry — Analytical Chemistry

REVIEW ON DRUG FORMULATION IN PHARMACY Drug formulation is a critical step in pharmaceutical development, aiming to produce a stable, effective, and patient-friendly dosage form.This study focuses on the design and optimization of a novel formulation intended to enhance the bioavailability and therapeutic efficacy of a poorly water-soluble active pharmaceutical ingredient (API).Different formulation strategies, including solid dispersion, incorporation of hydrophilic carriers, and particle size reduction, were systematically evaluated.Preformulation studies, compatibility assessments, and physicochemical characterizations were conducted to ensure stability and component compatibility.The optimized formulation exhibited a significantly improved dissolution rate, acceptable stability, and reproducible drug release profiles.These findings indicate that the selected formulation strategy is a promising approach for enhancing solubility, bioavailability, and ultimately, patient compliance. Drug ; Active ingredient ; Bioavailability ; Pharmacy ; Compatibility (geochemistry) ; Dosage form ; Pharmaceutical formulation ; Quality by Design Analytical Methods in Pharmaceuticals ; Pharmacy and Medical Practices ; Pharmaceutical Quality and Counterfeiting
Authors: Xiaomeng Lü | Haichao Wang | Yiwen Sun | Yi Xu | Yang Wu | Weiwei Sun | Chao Yang | Yifan Zhang | Yong Wang
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Ladder-type phenazine-linked covalent organic polymers with synergistic cation–π interactions for highly stable lithium metal batteries The construction of an efficient regulating film for lithium metal anodes, capable of addressing both dendritic growth and by-product reactions, is pivotal to the stability of lithium metal batteries. Herein, a ladder-type phenazine-linked covalent organic polymer (PZ-CHPT) with a fully extended two-dimensional aromatic π-conjugated system, enriched with nitrogen sites (C-C[double bond, length as m-dash]N-C linkages, C[double bond, length as m-dash]N units), is introduced as a lithium metal anode protective layer to control spatial ion flux and induce uniform charge distribution, aiming at enhancing the reliability of lithium metal batteries. Remarkably, the incorporation of rigid heterocyclic units into PZ-CHPT boosts interfacial stability through reinforced covalent linkage strength and reduces Li<sup>+</sup> diffusion energy consumption, while the concurrent cation-π interactions between Li<sup>+</sup> and electron-rich aromatic motifs dynamically polarize the π-electron distribution, ultimately establishing continuous ion-transfer pathways through electrostatic-guided hopping along the conjugated framework, as validated by multimodal characterization techniques. Leveraging these synergistic properties, the PZ-CHPT-based full cells retain an exceptional 86.1% capacity after 1800 cycles at 3C, showing a minimal cycle-to-cycle degradation of ∼0.008%. This work establishes a foundation for the molecular design and mechanism exploration of organic polymers with double-stranded ladder skeletons, which can be used to construct highly stable lithium metal batteries. Lithium (medication) ; Covalent bond ; Polymer ; Anode ; Metal ; Conjugated system ; Ionic bonding ; Lithium metal Covalent Organic Framework Applications ; Conducting polymers and applications ; Advanced battery technologies research
Authors: Divya Kumari | Devendra Singh | Mukesh Meena | Pracheta Janmeda
Source: Discover Applied Sciences (article, 2025-09-29)
Field: Materials Science — Biomaterials

Phytocompounds and pharmacological insights of Leptadenia pyrotechnica: a new perspective on drug discovery Globally, traditional herbal products are used to cure a variety of acute and chronic human illnesses with little to no harmful side effects. They have played a significant role in health systems around the world. Leptadenia pyrotechnica (Forssk.) Decne. (LP) is a wild shrub (family: Asclepiadaceae, sub-family: Apocynaceae) plant, commonly referred to as kheemp in Rajasthan, grows well in a sandy desert environment (arid-ecosystem) and produces a lot of biomasses, making it a possible source of fibre, food, and medicine. The LP is rich in primary and secondary metabolites such as proteins, peptides, fatty acids, their esters and alcohols, phenols, alkaloids, simple amines, terpenes, and their derivatives, which have been utilized to treat illnesses because of their various pharmacological properties. LP, a xerophytic plant native to India, holds significant potential in modern drug discovery due to its diverse phytochemical profile. According to relevant research, LP exhibits a broad spectrum of notable therapeutic properties, comprising cytotoxic, antibacterial, wound healing, anticancer, antioxidant, antidiabetic, antilipoxygenase, anthelmintic, and antiatherosclerotic properties. However, there is no collective report on the phytocompounds of LP, their biosynthetic pathways, or their progress in pharmacological research. Because of this, the main goal of the present review is to demonstrate the significance of LP for human health and, consequently, drug discovery. A thorough analysis of LP’s documented traditional use, various phytocompounds, and potential medicinal properties, as well as the methods used to analyse them and their pharmacological and toxic effects, will be provided drawing from a comprehensive survey of both domestic and foreign research publications. The study concluded that LP has exceptional therapeutic benefits to encourage further preclinical as well as clinical research and the mechanisms underlying its activity. Drug discovery ; Phytochemical ; Drug ; Human health ; Broad spectrum ; Perspective (graphical) Phytochemistry and Bioactive Compounds ; Phytochemistry Medicinal Plant Applications ; Fungal Biology and Applications
Authors: Kawther T. Khalaf | Raafat M. Alaatabi | Zainab Tuama Al-Dallee | Qutaiba A. Qasim | Zainab Kadhim
Source: Tropical Journal of Pharmaceutical Research (article, 2025-11-27)
Field: Materials Science — Biomaterials

Identification and quantification of flavonoids extracted from &lt;i&gt;Calotropis procera&lt;/i&gt; and evaluation of their antileishmanial activity Purpose: To identify and quantify flavonoids from Calotropis procera fruit extract, and evaluate the antileishmanial activity of the extract. Method: Reflux technique was used to extract flavonoids from the fruits at 60 °C. Phytochemical screening of the methanol extract was done using high-performance liquid chromatography (HPLC). To assess its therapeutic potential, the inhibitory effect on Leishmania tropica promastigotes at extract concentrations of 31.5 to 1,000 μg/mL was quantified after 24 h using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) colorimetric assay. Sodium stibogluconate (100 mg/mL) injection was used as positive control, while 2.5 μL of Dimethyl sulfoxide (DMSO) was used as negative control. Results: Phytochemical analysis revealed that methanolic extract of Calotropis procera fruit contains flavonoid and phenolic compounds. Examples include: rutin (90.5 ppm), quercetin (84.9 ppm), apigenin (74.9 ppm), kaempferol (70.4 ppm), luteolin (69.8 ppm), caffeic acid (41.6 ppm) and gallic acid (88.7 ppm). Extract exhibited significant dose-dependent reduction in promastigote viability when compared to the negative control (p &lt; 0.05). The most pronounced inhibitory effect was recorded at 1000 μg/mL. The inhibitory concentration (IC50) for C. procera methanolic fruit extract was 101.4 μg/mL. Conclusion: These findings suggest that the fruits of Calotropis procera hold potential as a promising source of novel antileishmanial agents. Calotropis procera ; Phytochemical ; Apigenin ; Quercetin ; Rutin ; Taxifolin ; Kaempferol ; Luteolin ; Gallic acid Phytochemistry and Bioactive Compounds ; Phytochemistry and Biological Activities ; Phytochemistry and Bioactivity Studies
Authors: E Dhanalakshmi | P Rajesh | M Anbarasu | Arun Raaza | M Prabhaharan
Source: Indian Journal of Biochemistry and Biophysics (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Green synthesis, structural characterization, DFT, molecular docking and biological evaluation of some novel anti-cancer compounds The natural therapeutic properties of pharmacological compounds are used to treat numerous illnesses and various cancer therapies in traditional medicine. In this context, the herbal leaves of Hybanthus enneaspermus, Aegle marmelos and the flowers of Calotropis gigantea were examined by gas chromatography-mass spectrometry (GC-MS) analysis. The results exposed Hybanthus enneaspermus, Aegle marmelos leaves and Calotropis gigantea flowers contain many anti-bacterial, anti-inflammatory and anti-cancer (Prostate cancer, Renal cell carcinoma, Leukemia, colon, skin, colon, liver, prostate, and apoptosis) activity. Thus, there is a higher amount of strong cancer therapy properties present within Calotropis gigantean extract than leaves of Hybanthus enneaspermus, Aegle marmelos in natural medicine. The compounds revealed the potential to cure cancer treatment conformed through molecular docking by using cancer receptors for predicted binding affinity. The crystal structure of 8D59 (METTL1) and ligands were obtained from the Protein Database and PubChem server, ChemDraw Ultra 12.0 software. Among the compounds exhibit the best binding affinity of -8.83 kcal/mol concerning 3', 8, 8'-Trimethoxy-3-piperidyl-2, 2'-binaphthalene-1, 1', 4, 4'-tetrone. These components express ADME properties and also satisfy Lipinski's rules for oral bioavailability. The optimized geometry structure of the bond angle and bond length of seventeen compounds has been obtained by DFT/B3LYP/6-311++G(d, p) set in Gaussian 09W software. Docking (animal) ; Chemistry ; Characterization (materials science) ; Computational biology ; Cancer ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Biology ; Medicine ; Genetics Synthesis and biological activity
Authors: Yoojin Jang | So-Lee Baek | Jiwoo Park | D. Y. OH | Hanju Rhee | Joonghan Kim | Sang‐Min Lee
Source: Nanoscale (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Engineering the morphology of Mn( <scp>ii</scp> )-chelated hybrid polyion nanocomplexes <i>via</i> tryptophan-directed assembly of double-hydrophilic block-copolymers for enhanced magnetic relaxation Self-assembled nanostructures from double-hydrophilic block copolymers (DHBCs) offer versatile platforms for engineering nanomaterials with tunable morphologies. Herein, we report a rational design strategy employing a tryptophan (Trp)-functionalized poly(acrylic acid)-<i>block</i>-poly(ethylene glycol) (PAA-<i>b</i>-PEG), where Trp end groups enable hydrophobic interactions and acid-triggered Mannich-type dimerization, driving vesicle formation in aqueous media. The resulting Trp-PAA-<i>b</i>-PEG vesicles display surface-exposed, metal-chelating PAA residues, providing a reactive interface for post-assembly functionalization. Two distinct Mn(II) chelation pathways were explored to modulate morphology. In the first, pre-formed Trp-PAA-<i>b</i>-PEG vesicles were exposed to aqueous Mn(II), yielding Mn(II)-coated vesicular nanostructures (v-Mn) <i>via</i> selective chelation to the PAA exterior. Second, Mn(II) ions were introduced during the hydration of dry-state polymer, enabling concurrent chelation and self-assembly. This co-assembly pathway favoured the formation of toroid-like micellar nanostructures (m-Mn), as confirmed by TEM, in which Trp groups cluster within the core while Mn-chelating PAA segments are localized internally and stabilized by PEG coronas. These two chelation modes-post-assembly surface coordination and <i>in situ</i> co-assembly-enabled controlled transformation between vesicular and toroidal morphologies. This Trp-guided, coordination-assisted assembly overcomes the intrinsic limitations of Mn(II)-driven DHBC self-assembly, enabling the fabrication of Mn(II)-chelating nanostructures with programmable morphology and tailored relaxometric profiles. This dual-pathway strategy demonstrates that combining Trp-mediated dimerization with metal coordination provides a facile route to morphology-controlled, Mn(II)-chelating DHBC nanostructures, offering tunable structural and functional properties for potential bioimaging applications. Rational design ; Vesicle ; Chelation ; Nanomaterials ; Aqueous solution ; Self-assembly ; Copolymer ; Nanostructure ; Amphiphile Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly ; Hydrogels: synthesis, properties, applications
Authors: Juriyati Jalil | Muhammad Afiq | Shafizi Abdul Wahab | Khairana Husain
Source: Tropical Journal of Pharmaceutical Research (review, 2025-04-04)
Field: Materials Science — Biomaterials

Phytoconstituents and pharmacological activities of Mitrephora species (Annonaceae): a review This study reviewed the phytoconstituents and pharmacological properties of 13 Mitrephora species, namely, Mitrephora alba Ridl., Mitrephora celebica Scheff., Mitrephora diversifolia (Span.) Miq., Mitrephora glabra Scheff., Mitrephora heyneana (Hook. f. and Thomson) Thwaites, Mitrephora maingayi Hook. f. and Thomson, Mitrephora sirikitiae Weeras., Chalermglin and RMK Saunders, Mitrephora teysmannii Scheff., Mitrephora thorelii Pierre, Mitrephora tomentosa Hook.f. and Thomson, Mitrephora vulpina CEC. Fisch., Mitrephora wangii Hu, and Mitrephora winitii Craib. The data retrieved from key databases revealed the presence of 85 phytoconstituents derived from the genus Mitrephora, and were categorized based on their chemical composition (alkaloids, terpenoids, polyacetylene acids, lignans, and lignanamides). This review highlights the promising uses of these phytoconstituents in cancer therapeutics, microbial infections, malaria, and inflammation, and in modulating platelet activity. Genus ; Chemical constituents ; Key (lock) ; Polyacetylene ; Apiaceae Phytochemistry and Bioactive Compounds ; Phytochemistry and Biological Activities ; Natural product bioactivities and synthesis
Authors: Terézia Kovaĺová | Mateusz Janczak | Ana P. Gámiz‐Hernández | Daniel Lundin | Soni Sharma | Jóhanna Vilhjálmsdóttir | Dan Sjoestrand | Ville R. I. Kaila | Martin Högbom | Pia Ädelroth
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-06-23)
Field: Chemistry — Inorganic Chemistry

The <i>Mycobacterium smegmatis bd</i> -II terminal oxidase employs a carboxylate shift mechanism ABSTRACT Cytochrome bd is a terminal oxidase expressed under low oxygen conditions and central for the survival of many pathogens. Here we characterise the first qOR-2 type bd oxidase, the cyt bd -II from Mycobacterium smegmatis , by combining biochemical studies with cryo-electron microscopy (cryo-EM), and multiscale simulations. By over-expressing the appCB operon in its native host, we produce a highly active bd -II ( k cat =30 e - s -1 ) that together with a high-resolution (2.8 Å) cryo-EM structure and multiscale simulations reveal unique proton pathways and oxygen channels responsible for its function. We propose that O 2 -scavenging activates a pH-dependent molecular switch, involving coordination changes of heme d and surrounding bulky residues that regulate substrate access into the active site. Taken together, our findings provide detailed mechanistic insight of qOR-2 type bd oxidases, and a basis for understanding the evolution of the superfamily. Mycobacterium smegmatis ; Terminal (telecommunication) ; Mechanism (biology) ; Chemistry ; Carboxylate ; Biochemistry ; Computer science ; Philosophy ; Medicine ; Mycobacterium tuberculosis ; Computer network Metal-Catalyzed Oxygenation Mechanisms ; Enzyme Structure and Function ; Microbial Natural Products and Biosynthesis
Authors: Ekhlaque A. Khan | Shivam Yadav
Source: International Journal of Advanced Biochemistry Research (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Green synthesis of nanoparticles using Fennel (Foeniculum vulgare): A review Recent developments in nanoscience and nanotechnology have produced novel nanomaterials that could be hazardous to human health and the environment. Additionally, a number of researchers are trying to improve environmentally acceptable methods for producing metal and metal oxide nanoparticles. Reducing the negative impacts of use of chemicals in the synthetic processes and the finally produced complexes is the main goal. To fulfill this objective, green nanotechnology is the one of the method to create nanoparticles using a variety of biomaterials. Furthermore, a great strategy to accomplish this goal is to use the biological aspects of nature in a range of activities. In recent decades, algae, plants, bacteria, and fungi have been used to create metallic nanoparticles that are non-toxic, inexpensive, and energy-efficient. Around the world, Foeniculum vulgare is a popular spice and medicinal herb. They are considered naturally occurring antioxidants that can be used in food and medical materials due to their ability to protect from cancer. It is appropriate for the biological synthesis of nanoparticles (NPs) due to its chemical makeup and enzymatic machinery. This method of NP synthesis is economical and ecologically benign. This review&#39;s objective is to highlight the green synthesis of NPs by utilizing this advantageous plant to reveal its potential medical uses and future research avenues. Foeniculum ; Traditional medicine ; Biology ; Botany ; Medicine Nanoparticles: synthesis and applications ; Natural Products and Applications
Authors: Mohd Shahrul Nizam Salleh | Roshafima Rasit Ali | Norzila Mohd | Fatahiya Mohamed Tap | Iswaibah Mustafa | Zatil Izzah Ahmad Tarmizi
Source: Pertanika journal of science & technology (article, 2025-04-23)
Field: Materials Science — Biomaterials

Full Factorial Design for Formulation and Optimisation of Polyvinyl Alcohol with Starch Composite Using Conventional Injection Moulding The combination of polyvinyl alcohol (PVOH) and starch composites leads to the production of biodegradable polymer composites. This polymer compound has good qualities for being used as a biodegradable material, which makes it easier to stop the buildup of synthetic substances made from petroleum. This study is intended to analyse the processability characteristics of PVOH-starch composites using actual injection moulding. The processability study of PVOH-starch found that the compound could be injection moulded. The name tag product (NTP) was used as a product outcome during the injection moulding. The verification of the optimisation was conducted by means of statistical analysis employing full-factorial design methodologies. In short, the statistical results have indicated that optimal processing techniques can contribute to the production of NTP with little volumetric shrinkage (as observed in short-shot scenarios) while maintaining acceptable levels of variability. Finally, the optimum injection moulding process parameters were found at 200°C and a pressure of 90 bar. This is because the NTP was produced at the lowest variation of the NTP’s total weight in this set of parameters. Polyvinyl alcohol ; Factorial experiment ; Composite number ; Starch ; Central composite design ; Injection moulding ; Materials science ; Factorial ; Composite material ; Modified starch ; Mathematics ; Response surface methodology ; Chemistry ; Food science ; Statistics biodegradable polymer synthesis and properties ; Natural Fiber Reinforced Composites ; Polymer Foaming and Composites
Authors: J Liu
Source: Theoretical and Natural Science (article, 2025-08-06)
Field: Materials Science — Biomaterials

Nanoparticles in Delivery Across the Blood-Brain Barrier The blood-brain barrier (BBB) is a critical physiological structure that limits the delivery of therapeutic agents to the central nervous system (CNS), posing a major challenge in the treatment of neurological diseases. Lipid nanoparticles (LNPs) have emerged as effective drug carriers due to their high biocompatibility, efficient encapsulation, and ability to facilitate intracellular delivery. Current research has explored multiple strategies to transport LNPs across the BBB, including direct intracerebral injection, receptor-mediated transcytosis (RMT), adsorptive-mediated transcytosis (AMT), and transporter-mediated transcytosis (TMT). These methods have demonstrated varying degrees of success in preclinical studies, with improvements in targeting efficiency, tissue distribution, and gene expression. Despite these advances, a comprehensive comparative understanding of the strengths and limitations of each delivery route remains insufficient, particularly regarding clinical translation and safety. This review analyzes four major LNP-based delivery approaches across the BBB, focusing on their mechanisms, representative applications, and practical limitations. Direct injection offers precise delivery but is invasive and limited in distribution. RMT provides high specificity but is affected by receptor expression variability. AMT and TMT offer receptor-independent or nutrient-mimicking routes but may cause off-target effects or disrupt normal transport processes. Blood–brain barrier ; Nanoparticle ; Nanotechnology ; Medicine ; Chemistry ; Materials science ; Internal medicine ; Central nervous system Nanoparticle-Based Drug Delivery