jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Maimoonah Khalid Qasim
Source: Baghdad Science Journal (article, 2025-09-23)
Field: Chemistry — Organic Chemistry

Quantum Chemical Calculations on Corrosion Inhibition Efficacy of Benzodiazepines on Mild Steel in Acid Medium One of the most important factors in preventing mild steel from deteriorating in acidic conditions is corrosion inhibition. This study examined the anti-corrosion properties of two benzodiazepine compounds, namely Dimethyl-[4-(4-phenyl-2,3-dihydro-1H-benzo[b][1,4] diazepin-2-yl] L-[4-(4-methyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-2-yl)-phenyl] and dimethy-amine (DPBD) and toluene (DMBD), employing density functional theory (DFT)-based quantum chemical computations. Determining the corrosion inhibitors’ active locations and contrasting their efficacy were the goals. The probable active sites of DPBD and DMBD as corrosion inhibitors were identified by the DFT calculations. The total corrosion inhibition performance of these two compounds did not significantly differ, according to the data. However, a slightly better performance was observed for DPBD compared to DMBD. These findings contribute to the understanding of the molecular-level interactions between benzodiazepine corrosion inhibitors and mild steel surfaces. The insights obtained from this study can aid in the design and development of more effective corrosion inhibitors for practical applications in the field of materials protection. Corrosion ; Quantum chemical ; Density functional theory ; Toluene ; Corrosion inhibitor Inorganic and Organometallic Chemistry
Authors: Sushil Kumar | Bansh Narayan Singh | Surender Singh
Source: International Journal of Pharmaceutical Research and Applications (article, 2025-04-01)
Field: Chemistry — Organic Chemistry

"Isatin Derivatives as Promising Anti-Inflammatory Agents: A Comprehensive Review of Design, Mechanisms, and Therapeutic Potential” Inflammation is a vital biological response to injury or infection; however, its chronic manifestation is linked to several pathological conditions such as arthritis, cardiovascular disorders, and neurodegenerative diseases. While conventional anti-inflammatory agents, including NSAIDs and corticosteroids, remain mainstays of therapy, their long-term use is often limited by adverse effects and inadequate efficacy. In this context, isatin (1Hindole-2,3-dione) has emerged as a promising scaffold in medicinal chemistry due to its structural versatility and broad pharmacological profile. Numerous isatin derivatives have demonstrated significant anti-inflammatory activity through diverse mechanisms, including inhibition of proinflammatory cytokines (e.g., TNF-α, IL-1β), modulation of COX/LOX enzymes, suppression of NF-κB signaling, and downregulation of nitric oxide (NO) and iNOS expression. Additionally, the antioxidant properties of certain derivatives further enhance their anti-inflammatory potential. Structure-activity relationship (SAR) studies reveal that substitutions at C-5, C-6, and N-1 positions significantly influence biological activity, and hybrid molecules incorporating the isatin nucleus show multi-target capabilities. Advances in synthetic methods, such as microwave-assisted and green chemistry approaches, have facilitated the efficient production of isatin analogs. Preclinical evaluations demonstrate favorable efficacy and safety profiles, with some compounds exhibiting comparable activity to standard NSAIDs. Although clinical data are currently limited, the isatin scaffold holds significant promise for the development of novel, potent, and safer antiinflammatory agents. Future efforts should focus on improving selectivity, bioavailability, and multitarget potential to optimize clinical applicability. Isatin ; Medicine ; Pharmacology ; Chemistry ; Organic chemistry Synthesis and biological activity ; Toxin Mechanisms and Immunotoxins ; Phytochemical compounds biological activities
Authors: Bayode Benson Adeyanju | Benjamin Omotayo Adewuyi | Isiaka Oluwole Oladele | Oluyemi Ojo Daramola | Miracle Adeyeni Ajayi | Gbenga Omotoso
Source: African Journal of Advances in Science and Technology Research (article, 2025-05-20)
Field: Materials Science — Materials Chemistry

Exploring the Impact of Graphene and Nanoparticles on Economic Growth and Advancements in Material Science Graphene and nanoparticles are truly transforming the world of material science and innovation with their incredible mechanical, electrical, and thermal properties. This study dives into their impact across various fields, such as electronics, energy storage, biomedicine, and environmental cleanup. Thanks to graphene's exceptional conductivity and strength, we’re seeing exciting applications in next-gen batteries, flexible electronics, and protective coatings. Meanwhile, nanoparticles are paving the way for advanced drug delivery systems, catalysis, and wastewater treatment solutions. On the economic front, these materials are driving the creation of new industries and attracting global investments, even though production costs can be steep and regulations are still a bit murky. Regionally, the European Union and Asia are leading the charge in nanotechnology research and commercialization, while Africa is starting to make its mark with academic initiatives and growing industrial interest. However, there are still some technological hurdles to overcome, like scalability issues, toxicity concerns, and inconsistent standards. Fortunately, emerging AI tools are speeding up material design by allowing for predictive modeling of synthesis parameters and performance characteristics. This blend of AI and material science is set to tackle long-standing challenges and promote scalable, eco-friendly production. To fully harness the economic and societal benefits, we need interdisciplinary collaboration, strong regulatory frameworks, and sustainable innovation strategies. By championing cleaner energy, advanced healthcare, and environmental solutions, graphene and nanoparticles hold significant promise for achieving global sustainability goals and propelling the fourth industrial revolution. Graphene ; Nanotechnology ; Nanoparticle ; Materials science Graphene research and applications ; Nanomaterials for catalytic reactions ; Advancements in Battery Materials
Authors: Mohammad Y. Alshahrani | Ali G. Alkhathami | Saad Ali Alshehri | Shadma Wahab | Nazim Nasir | Atif Saleem | Albatul Alshaikh | Subhash Chandra
Source: ChemistrySelect (article, 2025-04-01)
Field: Chemistry — Organic Chemistry

Determination of the Interleukin‐8 Inhibitory Properties of Naringin and Hesperidin Compounds by Molecular Dynamics Abstract Interleukin‐8 (IL‐8) serves a crucial role in the development of inflammatory diseases and different types of cancers. Emerging clinical view provides the association between interleukin‐8 (IL‐8) and different inflammatory diseases and increased IL‐8 expression triggered the moderate to severe manifestation. The active expression of IL‐8 protein in tumor cells makes them a potential therapeutic target for anticancer and different disease therapy. To find possible phytoconstituents that might inhibit the IL‐8 function, we have used virtual screening in this instance, utilizing an in‐house library retrieved from the ESSential OIL Data Base. The molecular docking method was used to select the first hits based on their binding affinity toward IL‐8. Resulting, we selected naringin and hesperidin two naturally occurring molecules that exhibit drug‐like characteristics with a notable affinity, efficiency, and specificity against the IL‐8 binding site with common key amino acid residues GLY6, THR10, TYR11, GLU46, and CYS48. Furthermore, the PASS analysis was used to identify the biological properties of the selected hits. These two compounds along with apoprotein were subjected to molecular dynamics (MD) simulations and post‐MD trajectory analysis including RMSD, RMSF, Rg , and SASA FEL and MM‐PBSA calculations. Through this integrated in silico approach, it ascertained that the two identified molecules have strong contact with IL‐8 and form stable protein‐ligand complexes that reflect the inhibitory effect of IL‐8 activity. In vitro, in vivo and other ongoing clinical investigations can be used to further assessment of these two compounds as potential IL‐8 inhibitors in the future phase. Naringin ; Hesperidin ; Chemistry ; Dynamics (music) ; Molecular dynamics ; Pharmacology ; Chromatography ; Computational chemistry ; Medicine ; Physics Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Multicomponent Synthesis of Heterocycles
Authors: Fuxiang Wen | Ning Huang
Source:  (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

Reticular Synthesis of Covalent Organic Frameworks for Carbon Dioxide Adsorption The ongoing increase in atmospheric carbon dioxide (CO 2) concentration has become a pressing issue that requires immediate attention to mitigate the substantial global warming and the associated environmental crisis. Sorbent-based CO 2 capture offers Carbon dioxide ; Adsorption ; Carbon dioxide in Earth's atmosphere ; Carbon dioxide removal ; Global warming ; Covalent bond ; Sulfur dioxide ; Carbon fibers Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Catalysis and Oxidation Reactions
Authors: Ngoc Thanh Nguyen | Thi Thu Giang Pham | Thuy Van Ngo
Source: Trends in Sciences (article, 2025-11-10)
Field: Chemistry — Organic Chemistry

Microwave-Assisted Synthesis and Antioxidant Evaluation of α,β-Unsaturated Ketones Incorporating a Pyrano[3,2-g] Chromene-2,6-dione Core via Claisen–Schmidt Condensation A green, rapid and high-yielding microwave-assisted synthesis of α,β-unsaturated ketones from pyrano[3,2-g]chromene derivatives was developed, followed by preliminary structure–activity relationship (SAR) evaluation. Inspired by the broad pharmacological potential of chromone-based scaffolds, these analogues were designed to enhance antioxidant properties. The key intermediate, 7-acetyl-4,8-dimethyl-2H,6H-pyrano[3,2-g]chromene-2,6-dione, was obtained via a Kostanecki–Robinson reaction and subsequently transformed through Claisen–Schmidt condensations with diverse aromatic aldehydes under microwave irradiation, affording twelve target compounds (6a–6l) in excellent yields (74% - 95%) within minutes. Structural identities were confirmed by spectroscopic and mass analyses. Antioxidant screening using the DPPH assay identified derivative 6 g as the most potent, exhibiting 86.7% radical scavenging at 50 µM, comparable to ascorbic acid (97.65%). While only a DPPH assay was performed, these results provide preliminary antioxidant insights that warrant further biological validation. HIGHLIGHTS An efficient green synthesis affords novel α,β-unsaturated ketones with a pyrano[3,2-g]chromene-2,6-dione core. Microwave irradiation dramatically reduces reaction time to 10 min for the key step, delivering high yields (74% - 95%). Antioxidant potency is governed by phenolic substituents, with derivative 6g exhibiting strong activity (86.7% inhibition), rivaling ascorbic acid. A clear SAR emerges: para-hydroxy groups enhance activity, while ortho-substitution diminishes it due to intramolecular H-bonding. GRAPHICAL ABSTRACT Ascorbic acid ; Antioxidant ; DPPH ; Derivative (finance) ; Intramolecular force ; Chemical synthesis ; Reactivity (psychology) ; Catalysis Multicomponent Synthesis of Heterocycles ; Synthesis of Organic Compounds ; Synthesis of heterocyclic compounds
Authors: Sachin Sachin | A. Rajendiran | Anju Singh | S. K. Verma | Aniket Yadav | Anirban Pal | Sonali Singh | Himanshi Bhaduria
Source: Journal of Neonatal Surgery (article, 2025-07-19)
Field: Chemistry — Organic Chemistry

Enhancing Anti-Infective Activity through Structural Adaptability and Synthesis of Quinolone Analogues: Comprehensive Review Fluoroquinolones (FQs) are a widely used class of antibacterial agents, renowned for their excellent physicochemical and pharmacokinetic properties. Their flexibility in synthesis and ease of modification have led to the development of therapeutically beneficial analogues with improved antibacterial activities. Interestingly, recent studies have shown that certain derivatives of ciprofloxacin and norfloxacin exhibit enhanced anticancer properties in different kinds of cancer cells. This project goal is to investigate the structure-activity relationship of fluoroquinolone derivatives, focusing on their antimicrobial and anticancer potential. In order to combat urinary tract infections (UTIs), the project will investigate the creation of new FQ derivatives with enhanced antibacterial properties. prevalent and debilitating condition. Additionally, the anticancer properties of these derivatives will be evaluated, with the ultimate goal of identifying promising leads for the treatment of UTIs and cancer. The results of this study might help create more focused and efficient treatments, tackling the rising issues of cancer therapy and antibiotic resistance. Adaptability ; Quinolone ; Medicine ; Computational biology ; Microbiology ; Biology ; Ecology ; Antibiotics Synthesis and Biological Evaluation ; Cancer therapeutics and mechanisms ; Synthesis of β-Lactam Compounds
Authors: Saif Khan | Sundeep Bhagwath | Mohammad Rehan Ajmal | I. A. Ansari | Mohtashim Lohani | Sanjaya Pavgada Raghunandana | Mohammad Luqman
Source: Frontiers in Agronomy (article, 2025-01-22)
Field: Materials Science — Materials Chemistry

Efficient hydrogen peroxide reduction in glutathione peroxidase cycle using cost-effective FeSe2 nanospheres Introduction Hydrogen peroxide plays a crucial role in melanogenesis by regulating tyrosinase activity, the key melanin-forming enzyme responsible for the browning of fruits, vegetables, and seafood. The need for effective solutions to mitigate such browning processes highlights the significance of developing advanced catalytic agents. Methods We synthesized highly effective FeSe 2 nanospheres using a one-step solvothermal process. The nanospheres were characterized through transmission electron microscopy (TEM), energy-dispersive X-ray analysis (EDX), and powder X-ray diffraction (XRD). Enzymatic activity was evaluated by plotting Michaelis-Menten and Lineweaver-Burk graphs to calculate the V max and K m parameters. Comparative analyses with a control sample and other known enzymes were performed to assess the catalytic efficiency. Results and discussion FeSe 2 nanospheres successfully catalyzed the reduction of hydrogen peroxide to water and alcohol, demonstrating enzyme-like activity. The initial reaction rate was 11 times higher than the control sample and significantly outperformed other enzymes, except for those relying on expensive noble metals. These nanospheres (termed Nanozymes) mimic the enzymatic action of natural antioxidants, such as the glutathione peroxidase (GPx) enzyme, in biological systems. Their exceptional efficiency makes them a strong candidate for practical applications in mitigating early browning caused by melanogenesis. Conclusions FeSe 2 nanozymes exhibit great promise as a biocatalyst for enhancing the shelf life of fruits and vegetables by reducing damage due to early melanogenesis. This cost-effective and efficient alternative to natural or noble metal-based enzymes offers significant potential for applications in food preservation and other industries. Hydrogen peroxide ; Reduction (mathematics) ; Peroxidase ; Glutathione peroxidase ; Chemistry ; Glutathione ; Combinatorial chemistry ; Biochemistry ; Mathematics ; Enzyme Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanocluster Synthesis and Applications
Authors: Yuan Seng Wu | Xinwei Koong | Thin Zar Soe | Jonathan D. Low | Wanpeng Tan | Megan Kee Ern | Anam Amir | Yuen Fei Wong | Michelle Felicia Lee | Melvin J. Yap | Long Chiau Ming
Source: Progress In Microbes & Molecular Biology (article, 2025-10-10)
Field: Chemistry — Organic Chemistry

Unravelling Alpha-Mangostin as a Promising Anticancer Agent: An Overview of Therapeutic Effects, Molecular Mechanisms, and Strategies to Improve Treatment Outcomes Cancer represents a significant global health concern, contributing to a high number of fatalities in the 21st century, with projections indicating a continuous spike in cancer cases. Although chemotherapy is an established cancer treatment, it is often associated with adverse effects and chemoresistance. Thus, alternative therapies like natural products that can address these limitations of chemotherapy are crucial. Alpha-mangostin (AM), derived from the mangosteen fruit, has widely demonstrated potent anticancer and enhanced chemosensitivity properties by regulating oncogenic signaling pathways, including phosphoinositide 3-kinase/protein kinase B (PI3K/Akt), nuclear factor-κB (NF-κB), and mitogen-activated protein kinase (MAPK) pathways. This review discusses the current anticancer status of AM in preclinical studies and associated molecular mechanisms. It also further identifies the challenges and strategies to enhance the anticancer activity of AM. AM has shown strong anticancer effects in preclinical studies across multiple cancer types, including breast, cervical, ovarian, colorectal, pancreatic, prostate, and lung cancers. It induces apoptosis, causes cell cycle arrest, and inhibits the proliferation of cancer cells. AM also reduces cancer progression and metastasis by targeting key signaling pathways, demonstrating broad therapeutic potential. To overcome the limitations of AM, such as low bioavailability and limited clinical evidence, strategies like nanotechnology, chemical modification, and combination with chemotherapeutic agents have been proposed. These approaches aim to enhance AM's therapeutic potential. However, further research is needed to assess its pharmacokinetics, safety, and clinical efficacy. Future studies should also focus on improving delivery systems and conducting rigorous clinical trials to support AM’s use in integrative cancer therapy. Graphical abstract. Alpha-mangostin exerts anticancer effects by regulating cell cycle arrest, inhibiting tumorigenesis, metastasis, and cell proliferation, inducing apoptosis, and enhancing chemosensitivity. However, its therapeutic potential is limited by low solubility, bioavailability, and biodistribution, which could be improved through nanoparticle encapsulation, derivative synthesis, or combination with other chemotherapeutic agents. Cancer ; Clinical trial ; Metastasis ; Adverse effect ; Lung cancer ; Kinase ; Cancer cell ; Chemotherapy Carbohydrate Chemistry and Synthesis ; Diet, Metabolism, and Disease
Authors: Nuha M. Halawani | Fatimah A. Alotaibi | Omer A. Azher | Arwa Alharbi | Nadiyah M. Alshammari | Asmaa L. Alanzy | Nawaa Ali H. Alshammari | Nashwa M. El‐Metwaly
Source: Chemical Biology & Drug Design (article, 2025-10-31)
Field: Chemistry — Organic Chemistry

Synthesis and Molecular Modeling Studies of New Thiadiazole‐Thiophene Compounds as Potent Antimicrobial Agents Eight thiadiazole-thiophene hybrids 4, 5, 6, and 7 were prepared by incorporating a thiophene ring system into the precursor 2-(cyanomethyl)-1,3,4-thiadiazole compounds 3a and 3b, through different strategic methods. The structures of these hybrids were elucidated using spectral techniques (IR, NMR, and Mass spectrometry). The DFT (B3LYP) modeling of the built hybrids revealed comparable non-planar configurations and HOMO-LUMO composition, covering the full skeleton (π- and π*-orbitals, respectively). The antimicrobial efficacies of the produced analogues were appraised against both Gram (+ve) and (-ve) bacterial pathogens. Analogues 5a, 5b, 6a, and 7b revealed potent activity (MIC 3.125-6.25 μg/mL). Meanwhile, these analogues established moderate to good inhibitory efficiency of DNA gyrase (IC₅₀ = 4.46 ± 0.09-8.38 ± 0.33 μM), where the analogue 5a exhibited the highest activity, very close to the novobiocin (reference drug; IC₅₀ = 4.01 ± 0.03 μM). Moreover, the molecular docking with a target protein PDB: 6FQM has been performed to discover the interaction patterns of synthesized hybrids. Hybrids 5a, 5b, and 4b showed significant binding energies and stable interaction profiles. Furthermore, the investigated hybrids were evaluated for their pharmacokinetic and drug-likeness properties using SwissADME predictions, where compounds 3a and 3b are the most promising drug-like leads among the thiadiazole hybrids. Molecular model ; Novobiocin ; DNA gyrase ; Antimicrobial ; Docking (animal) ; Hybrid ; Molecular dynamics ; Structure–activity relationship ; Thiophene Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Asmaa A. Maryoosh | Oday H. R. Al-Jeilawi
Source: Ibn AL- Haitham Journal For Pure and Applied Science (article, 2025-04-20)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, Molecular Docking, and In Silico ADME Study for Some New Different Derivatives for Succiniohydrazide Many studies have found effective oral influenza virus inhibitors based on an aryl benzoyl hydrazide scaffold and antiviral. This study aims to prepare a new series of derivatives containing succinohydrazide as a precursor. In the first step, after synthesis of their precursor, it has been prepared di benzoyl succinohydrazide using a two-step process that involved reacting (o,m,p)-chloro benzoic acid with thionyl chloride to obtain freshly prepared substituted benzoyl chloride derivatives that were then reacted with succinohydrazide, or by a second method, directly reacting substituted benzoyl chloride with succinohydrazide to give benzoylsuccinohydrazide derivatives. After that, different derivatives were prepared involving the reaction of succinohydrazide with substituted benzene sulphonyl chloride, benzyl chloride, and phenacyl chloride. FTIR, 1HNMR, and 13CNMR spectra have been used to verify the structures of newly synthesized compounds. The Swiss ADME method with boiled egg prediction was used to analyze its pharmacokinetic properties. Then, genetic optimization of linkage docking (GOLD) was used in theoretical studies to investigate the binding mechanism of the protein-ligand produced with the protein (1SA0). Among all synthesis compounds, compound 2b has excellent results compared with colchicine and can be considered a good anti-bacterial against Escherichia coli and an anti-breast cancer drug. ADME ; In silico ; Docking (animal) ; Chemistry ; Computational biology ; Combinatorial chemistry ; Stereochemistry ; Biochemical engineering ; Biochemistry ; Biology ; Engineering ; Medicine ; In vitro ; Veterinary medicine ; Gene Inorganic and Organometallic Chemistry ; Nonlinear Optical Materials Research ; Synthesis and biological activity