BMC Chemistry最新文献

{"title":"Synthesis of new pyrazolo[3,4-d]pyrimidines as potential mutant EGFR/HER2 and Bcl2 inhibitors: anticancer evaluation, DFT, molecular docking and ADME studies","authors":"Nadia Hanafy Metwally,&nbsp;Zinab Atwa Saad,&nbsp;Mona Said Mohamed","doi":"10.1186/s13065-026-01773-6","DOIUrl":"10.1186/s13065-026-01773-6","url":null,"abstract":"<div><p>In this work, a novel 2-(6-methyl-4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-3-yl)acetonitrile <b>4</b> was used as starting material to create a new series of pyrazolo[3,4-d]pyrimidines. DFT calculations and spectroscopic data (IR, ¹H NMR, ¹³C NMR, and MS) were used to determine the structure of newly generated products. HepG2, MCF7, and HeLa were specific human cell lines used to evaluate these new compounds. When compared to erlotinib four specific compounds <b>6c</b>,<b> 8b</b>,<b> 10</b> and <b>13c</b> showed strong cytotoxic effects. When erlotinib was used as the reference drug, both <b>8b</b> and <b>10</b> exhibited notable effectiveness against EGFR^T790M/ HER2. A study of proliferation of breast cancer cell line showed that <b>8b</b> increased in the percentage of DNA content in the G0-G1 phases, while <b>10</b> increased in the percentage of DNA content in the S phase. Furthermore, both <b>8b</b> and <b>10</b> decreased in Bcl2 levels in breast cancer cells. Additionally, both compounds had favourable interaction with the EGFR tyrosine kinase domain (TKD) (PDB ID: 5JEB), with binding free energies (ΔG_b) close to -9.2 and − 7.5 kcal/mol, as revealed by molecular docking study. The molecular docking and ADME probe results were in accordance with the experimental data. In summary, the pyrazolo[3,4-<i>d</i>]pyrimidines <b>8b</b> and <b>10</b> displayed bioactivities on EGFR^T790M/ HER2, suggesting their potential possible preclinical candidates for future preclinical studies.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13188323/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147969373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-performance and regenerable poly(2-aminothiazole)-modified montmorillonite for textile dye removal","authors":"Leila Mouacher,&nbsp;Ouidad Saiah,&nbsp;Aicha Brassi,&nbsp;Bendoukha Abdelkrim Reguig,&nbsp;Ahmed Yahiaoui,&nbsp;Haroun Houicha,&nbsp;Mohammed El Amine Monir,&nbsp;M. Fatmi,&nbsp;Mustafa Jaipallah Abdelmageed Abualreish,&nbsp;Murat Yaylacı,&nbsp;Aseel Smerat","doi":"10.1186/s13065-026-01830-0","DOIUrl":"10.1186/s13065-026-01830-0","url":null,"abstract":"<div><p>Adsorption is a cost-effective and environmentally friendly method for removing organic pollutants from water. In this study, cetyltrimethylammonium bromide–modified montmorillonite (OMt) and a poly(2-aminothiazole) nanocomposite (OMt|PAT) were synthesized and evaluated for removing Bemacid Blue dye from aqueous solutions. BET analysis showed that PAT incorporation restructured the clay, reducing the microporous surface area from 3.41 to 0.51 m² g^− 1, indicating that the polymer chains effectively occupied the original micropores. Structural modifications were confirmed after BB-Dye uptake via FTIR, XRD, SEM, and EDX. Batch experiments showed that optimal adsorption occurs at pH 5.5–6.0. Kinetic studies revealed that OMt followed a pseudo-second-order model, while OMt|PAt followed a pseudo-first-order model, achieving equilibrium within 60–90 min. Isotherm modeling indicated that OMt|PAT follows the Langmuir model (<i>q</i>_<i>m</i> = 18.86 mg g^− 1, <i>R</i>^<i>2</i> ≈ 0.994), while OMt adsorption is better described by the Hill de Boer model (<i>R</i>^<i>2</i> ≈ 0.989), suggesting cooperative interactions. Thermodynamic analysis confirmed a spontaneous (<i>ΔG°</i> &lt; 0) and endothermic adsorption process. The enthalpy changes (<i>ΔH°</i> = 15.83 and 12.48 kJ mol^− 1 for OMt and OMt|PAT, respectively) indicate a physisorption mechanism, while positive entropy values (<i>ΔS°</i> = 140.59 and 132.03 35 J.mol^− 1.K^− 1) reflect an entropy-driven process for both adsorbents. Regeneration studies using acetic acid demonstrated &gt; 90% desorption, with the nanocomposite maintaining &gt; 80% efficiency after four cycles. These findings highlight OMt|PAT as a robust, high-affinity, and recyclable material for sustainable dye removal.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01830-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147959328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Viscometric and UV–Visible spectroscopic characterization of L-Ascorbic Acid and Caffeine mixtures: insights into solute–solute and solute–solvent interactions","authors":"Tanika Dutta,&nbsp;Malabika Talukdar,&nbsp;Sulochana Singh,&nbsp;Siddhartha Panda","doi":"10.1186/s13065-026-01816-y","DOIUrl":"10.1186/s13065-026-01816-y","url":null,"abstract":"<div><p>This study equips significant molecular intuition into the compatibility of L-Ascorbic Acid (LAA, solute) and caffeine (CAF, co-solute), two bio-actives widely co-formulated in nutraceutical and pharmaceutical products. Varying concentrations of LAA (0.02–0.14 <span>(mol kg^{ - 1})</span>) and CAF (0.025, 0.050, 0.075 <span>(mol kg^{ - 1})</span>) in aqueous medium are used in this present study. A cohesive approach combining viscometric measurements, thermodynamic analysis and UV–Visible spectroscopic analysis was employed to elucidate their intermolecular interactions in aqueous medium at varying working temperatures (293.15 K-313.15 K) and at atmospheric pressure. Dynamic viscosity data were scrutinized through the Jone-Dole equation to assess solute–solute and solute–solvent interactions, while transfer parameters, solvation numbers and thermodynamic functions were employed to explain hydration behaviour and viscous flow. Positive Jones-Dole coefficient <span>(left( {B_{J} } right))</span> and solvation number above 2.5 confirm predominant ion–solvent interactions and enhanced hydration structuring. Uprising trend of viscosity with solution concentration and downward slope of temperature derivative of <span>(B_{J})</span> <span>(left( {frac{{(partial B_{J} }}{partial T)}_{P} } right))</span> indicate strengthened molecular associations across all systems. Thermodynamic parameters reveal higher activation free energies and contrasting enthalpies signatures for LAA-CAF systems, reflecting different molecular reorganization patterns. UV–Visible spectra exhibit hypsochromic, hyperchromic, hypochromic and bathochromic shifts upon mixing validating hydrogen bonding and dipole–dipole interactions. Collectively, these findings significantly deepen the molecular-level understanding of LAA-CAF compatibility and support the rational design of more stable, synergistic multi-component formulations.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01816-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147947236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simultaneous ecofriendly HPLC determination of clotrimazole, miconazole, metronidazole, and lidocaine in pharmaceutical dosage forms","authors":"Andrii Zhuravel,&nbsp;Marjan Piponski,&nbsp;Volodymyr Kopilevych,&nbsp;Mamdouh R. Rezk,&nbsp;Antonija Beneta,&nbsp;Ivan Smachylo,&nbsp;Nadiya Zarivna,&nbsp;Olha Poliak,&nbsp;Liliya Logoyda","doi":"10.1186/s13065-026-01829-7","DOIUrl":"10.1186/s13065-026-01829-7","url":null,"abstract":"<div><p>The analysis of multicomponent pharmaceutical formulations containing drugs with significant diverse physicochemical properties, like 6 orders of magnitude of pKa values, which permanently represents a significant challenge in modern pharmaceutical analysis. The simultaneous determination of multiple active agents offers substantial advantages by reducing analysis time and resource consumption. Furthermore, the increased analytical demand during health emergencies highlights the necessity for validated, rapid, and reliable methods capable of supporting both therapeutic assessment and regulatory decision-making. In the present study, a reversed-phase high-performance liquid chromatography (RP-HPLC) method was developed and optimized for the simultaneous determination of four analytes: clotrimazole, miconazole, metronidazole, and lidocaine. Various approaches were investigated for mobile phase composition and column selection to achieve optimal separation and accurate quantitative determination. Chromatographic separation was examined using several columns, including Waters Spherisorb CN (250 × 4.6 mm, 5 µm), LiChrospher 100 CN (125 × 4 mm, 5 µm), LiChrospher 100 CN (250 × 4 mm, 5 µm), Zorbax SB CN (150 × 4.6 mm, 3.5 µm and 250 × 4.6 mm, 5 µm), Zorbax Rx C8 (250 × 4.6 mm, 5 µm), and Zorbax SB Phenyl (150 × 4.6 mm, 3.5 µm). Isocratic elution was employed using mixtures of acetonitrile, methanol, and phosphoric acid or trifluoroacetic acid in different proportions at flow rates of 1.0 and 1.2 mL min^− 1. UV-detection was carried out at 215 nm. The developed method demonstrated excellent system suitability and complied with ICH Q2 (R2) validation requirements, showing satisfactory linearity (R² &gt; 0.999), accuracy (recoveries within 98–102%), and precision (RSD &lt; 2%). In addition, the sustainability of the proposed method was comprehensively assessed using AGREE, MoGAPI, and BAGI tools to evaluate its greenness, whiteness, blueness and applicability. Overall, the method provides a robust, efficient, and sustainable analytical platform for quality control laboratories, enabling reliable routine analysis of multicomponent pharmaceutical products and therapeutic surveillance.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01829-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147939836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chitosan-coated gold nanostars with photothermal activity for enhanced disinfection efficacy of sodium hypochlorite in antibacterial-based root canal therapy","authors":"Shima Afrasiabi,&nbsp;Ali Shahi Ardakani,&nbsp;Amir Soleimany,&nbsp;Pargol Guity","doi":"10.1186/s13065-026-01827-9","DOIUrl":"10.1186/s13065-026-01827-9","url":null,"abstract":"<div><p><i>Enterococcus</i><i> faecalis</i> can persist in root canal isthmuses and accessory canals despite conventional irrigation with sodium hypochlorite (NaOCl). Although high concentrations of NaOCl are effective, they pose safety risks. Therefore, strategies to enhance the efficacy of low-concentration NaOCl are clinically desirable. This study aimed to evaluate whether coating gold nanostars (AuNS) with chitosan (CS) to form a nanohybrid (AuNS-CS) can enhance the antibacterial efficacy of low-concentration NaOCl under low-power laser irradiation. The synthesis and comprehensive analysis of AuNS-CS nanohybrids were completed. Root canal models inoculated with <i>E. faecalis</i> were prepared. The antibacterial and antibiofilm capabilities of NaOCl (0.1–2.5%) alone or in combination with AuNS-CS and 810 nm diode laser irradiation (500 mW, 1 min), were evaluated using a colony-forming unit (CFU)·mL^− 1 assay. Real-time temperature monitoring was performed. This nanohybrid enables efficient temperature elevation in NaOCl with low power laser irradiation (500 mW). AuNS-CS alone or under irradiation showed negligible antibacterial activity. NaOCl (0.1–2.5%) alone reduced planktonic <i>E. faecalis</i> viability by 1.74–3.71 log₁₀ CFU·mL^− 1 (<i>p</i> &lt; 0.0001). The addition of AuNS-CS with 810 nm diode laser further reduced bacterial viability by 6 log₁₀ CFU·mL^− 1 (<i>p</i> &lt; 0.0001), achieving complete eradication. In biofilm models, AuNS-CS combined with NaOCl (0.1–2.5%) under 810 nm diode laser irradiation reduced by 1.92–5.58 log₁₀ CFU·mL^− 1 (<i>p</i> &lt; 0.0001). NaOCl (0.1–2.5%) alone resulted in a reduction of 0.16–3.68 log₁₀ CFU·mL^− 1, which was significantly lower than the combined treatment. The AuNS-CS nanohybrid enhances the antibacterial activity of low-concentration NaOCl under low-power laser irradiation, overcoming the limitations of conventional NaOCl treatment. This approach offers a promising strategy for more effective root canal disinfection and supports further exploration of nanoparticle-assisted endodontic therapies.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01827-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147939805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ethyl 4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate: crystal structure, computational analysis, and drug likeness studies","authors":"Abdullatif Bin Muhsinah,&nbsp;Nabila A. Kheder,&nbsp;Ismail A. Elhaty,&nbsp;Yahia N. Mabkhot","doi":"10.1186/s13065-026-01825-x","DOIUrl":"10.1186/s13065-026-01825-x","url":null,"abstract":"<div><p>The reaction of ethyl 4-chloro-3-oxobutanoate with phenyl isothiocyanate in sodium ethoxide afforded thiophene derivative <b>4</b>. Single-crystal X-ray diffraction showed space group P-1 with one independent molecule in the asymmetric unit. Hirshfeld surface analysis revealed that crystal packing is dominated by H∙∙∙H (48.1%) and O∙∙∙H (20.9%) interactions, as well as weak van der Waals contacts. Density functional theory (DFT) calculations indicated a HOMO-LUMO gap of 4.862 eV, suggesting a moderate softness, polarizability, and charge-transfer potential. Molecular electrostatic potential mapping and Fukui function analyses identified C2, N9, O16, C13, O7, C11, C15, C10, and O8 as favorable sites for electrophilic attack, while C1, S5, C3, and C6 were predicted as nucleophilic centers. NBO and Mulliken charge calculations supported the findings by emphasizing the strong accumulation of electron density on heteroatoms. In silico toxicity and drug-likeness evaluation suggested the absence of mutagenic, tumorigenic, or reproductive risks. Structural and computational findings underscore the stability, electronic responsiveness, and potential biological relevance of thiophene derivative <b>4</b>.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01825-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147925346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient photocatalytic degradation of organic dyes using Bi2MoO6/MOF-801 heterojunction nanocomposite","authors":"Qiuyun Zhang,&nbsp;Shijian He,&nbsp;Siyu Hu,&nbsp;Huixin Zou,&nbsp;Maozhen He,&nbsp;Tingting Zhang,&nbsp;Taoli Deng,&nbsp;Jingsong Cheng,&nbsp;Yutao Zhang","doi":"10.1186/s13065-026-01826-w","DOIUrl":"10.1186/s13065-026-01826-w","url":null,"abstract":"<div><p>Photocatalysts have offered a successful strategy for degrading organic pollutants, such as various dyes and antibiotics, in wastewater. In this study, the flower-like Bi₂MoO₆ balls were impregnated on the zirconium-based MOFs (MOF-801) to construct the Bi₂MoO₆/MOF-801 heterojunction composite photocatalytic materials through a simple one-pot hydrothermal method. The systematically characterization of the as-synthesized composite materials was performed using various analytical techniques, including XRD, FTIR, SEM-EDS, N₂ adsorption⁃desorption testing, TG, XPS, UV-Vis DRS, PL, transient photocurrent, and EIS techniques, thereby confirming the successful impregnation of Bi₂MoO₆ into MOF-801. The degradation effect of the Bi₂MoO₆/MOF-801 composites on rhodamine B (RhB) dye was investigated, along with the photocatalytic degradation mechanism. Results showed that 0.1-Bi₂MoO₆/MOF-801 has better degradation efficiency for RhB dye than that of pure Bi₂MoO₆ and MOF-801 under visible light conditions, with a complete degradation efficiency of 98.1% achieved within 40 min. The boosted photocatalytic performance of the 0.1-Bi₂MoO₆/MOF-801 composite is attributed to their high specific surface area (529.2 m²/g) and mesoscale pore size (6.9 nm), wide visible spectral absorption, well-optimized band gap (2.81 eV), and the close contact of Bi₂MoO₆ and MOF-801 ensuring efficient charge separation and suppressing the recombination of photogenerated electron-hole pairs. Visible-light driven photocatalysis of 0.1-Bi₂MoO₆/MOF-801 composite further confirmed superior degradation of MB, AO, CR, MO, and ARS dyes, reaching degradation efficiencies up to 99.7%. Moreover, the results of the free radical capture experiments confirmed that the holes (<i>h</i>⁺) and superoxide radicals (•O₂⁻), and electrons (<i>e</i>⁻) were the primary active substances during the degradation process, supporting the Z-scheme heterojunction charge transfer mechanism. This research study will point the direction for designing potential and affordable MOF-based heterojunction materials for the treatment of dye-contaminated wastewater.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01826-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147925297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, spectroscopic analysis and physicochemical characterization of TOPO and lidocaine-based deep eutectic solvents with thermal stability evaluation via TGA/DTG","authors":"Pratyusha Parida,&nbsp;Sujata Mishra","doi":"10.1186/s13065-026-01815-z","DOIUrl":"10.1186/s13065-026-01815-z","url":null,"abstract":"<div><p>Deep eutectic solvents (DESs) are a distinctive class of advanced, eco-friendly solvents regarded as a mixture of two or more constituents that display a considerably lower melting point than each single component. The exceptional physicochemical properties like low volatility, non-toxic nature, low flammability, render them perfect for numerous applications. In this work, hydrophobic DESs based on TOPO : alcohol (C₇,C₈,C₁₀) as well as hydrated DES composed of Lidocane : Lauric acid with 10% and 20% H₂O have been synthesized and characterized by FTIR and NMR spectroscopic studies. Spectral data show formation of DES. The thermal stability has been examined with the help of TGA/DTG. Observations indicate that both the DESs are thermally stable. The physicochemical properties such as density, viscosity, dielectric constant, refractive index and conductivity as a function of temperature, in the range of 298.15 K to 313.15 K have been measured. Density values for TOPO: Heptanol &gt; TOPO: Octanol&gt; TOPO: Decanol while viscosity follows reverse trend. Conductivity and dielectric constant values for TOPO: alcohol DES decrease with the alkyl chain length while increase with temperature. Refractive index values show gradual increase in the order TOPO: Heptanol &lt; TOPO: Octanol &lt; TOPO: Decanol. In case of Lidocane : Lauric acid DES hydrated with water, density and viscosity decrease with increase in water content while conductivity becomes very high.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01815-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147925357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Combined experimental and theoretical investigation of the (benzoimidazol-2-yl)-methanone ligand and its Ru(III) complex: structural elucidation, stability determination, corrosion inhibition, energy storage and bioactivity applications","authors":"Hoda Abd El-Shafy Shilkamy,&nbsp;Mehran Feizi-Dehnayebi,&nbsp;Senem Akkoc,&nbsp;Sana M. Alahmadi,&nbsp;Moayad M. Khashoqji,&nbsp;Abeer N. Al-Youbi,&nbsp;Eida S. Al-Farraj,&nbsp;Ahmed M. Abu-Dief","doi":"10.1186/s13065-026-01824-y","DOIUrl":"10.1186/s13065-026-01824-y","url":null,"abstract":"<div><p>Bis-(6-nitro-1H-benzoimidazol-2-yl)-methanone (NBM) ligand and its NBM-Ru complex act as corrosion inhibitors were synthesized and characterized utilizing various analytical, spectroscopic and physicochemical tools. Correlation between experimental data afford that NBM ligand acts as tri-dentate NNO ligand to give octahedral geometry of NBM-Ru complex. DFT calculations were applied to confirm the structure and reactivity of the investigated compounds as corrosion inhibitors. The NBM ligand and its ruthenium-bound derivative served as eco-conscious corrosion inhibitors, strategically slowing copper degradation through sustainable chemistry principles. For the corrosion testing phase, concentrated sulfuric acid solution (1 M) served as the primary aggressive environment. Electrochemical impedance spectroscopy and Tafel polarization techniques were employed to examine the corrosion resistance characteristics and suppression efficiency of NBM and its ruthenium-containing derivative within the acidic electrolyte under investigation. Our investigation explored how copper corrosion unfolds within acidic environments, specifically examining how the presence or absence of additives alters this chemical degradation process. “The experimental results reveal a compelling inverse relationship: as additive concentration increases, corrosion inhibition strengthens while the corrosive current density (Icorr) measurably diminishes. It is noted that inhibition efficiency increased and reached 97% and 98.9% in occupying of 1 × 10^− 4 and 1 × 10^− 6 M of NBM and NBM-Ru additives, respectively. Charge discharge behavior of Cu is also studied in some detail in the absence and presence of additives. Moreover, the investigated compounds were screened for their biological activity against selected strains of bacteria and fungi and found to be more potent against <i>M. Luteus</i> bacteria and <i>C. albicans</i> fungi. Furthermore, Molecular docking was employed to evaluate the binding interactions of the free NBM ligand and its metal complex with the target biomolecule, providing insights into their potential biological activity and comparative affinity.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2026-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01824-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147873041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Soybean oil fatty acid aromatic amides as dual-functional inhibitors and antimicrobial agents: synthesis, characterization, thermal stability, and performance evaluation","authors":"Nasrin K. Dadashova,&nbsp;Vagif M. Abbasov,&nbsp;Durna B. Aghamaliyeva,&nbsp;Nizami I. Mursalov,&nbsp;Avtandil H. Talybov,&nbsp;Nushaba M. Alieva,&nbsp;Ayaz M. Mammadov,&nbsp;Taha Alqahtani,&nbsp;Yayesew Amlaku Zerihun,&nbsp;Magdi E. A. Zaki,&nbsp;Saida F. Ahmadbayova","doi":"10.1186/s13065-026-01814-0","DOIUrl":"10.1186/s13065-026-01814-0","url":null,"abstract":"<div><p>In the present study, novel amide derivatives of soybean oil fatty acids were synthesized via amidation of hydrolyzed fatty acids with aniline and benzylamine, yielding aromatic amides with structurally distinct amine moieties. These compounds were designed as potentially effective and biodegradable corrosion inhibitors. Comprehensive physicochemical characterization of the amides was performed using FT-IR and ¹H/¹³C NMR spectroscopy, while their thermal stability was assessed through thermogravimetric (TG) derivative thermogravimetric (DTG) and differential thermal analysis (DTA). The corrosion inhibition performance of the synthesized compounds was investigated using electrochemical techniques in CO₂-saturated 1 wt% NaCl solution. Linear polarization resistance (LPR) measurements were employed to study the time dependence of the corrosion rate, whereas potentiodynamic polarization (Tafel) curves were recorded to determine the electrochemical parameters of the corrosion process. The LPR results indicated that the inhibition efficiency of carbon steel increased with increasing inhibitor concentration, reaching 93–96% at 100 ppm. The inhibition mechanism was further elucidated by examining the surface morphology of mild steel using scanning electron microscopy (SEM). SEM images revealed that inhibitor-treated samples exhibited a smoother and less damaged surface compared to the uninhibited system, indicating the formation of a protective film. Adsorption behavior followed the Langmuir adsorption isotherm, and the calculated Gibbs free energy of adsorption (− 39 to − 42 kJ mol⁻¹) suggested strong and spontaneous adsorption with a dominant chemisorption contribution. The antimicrobial activity of the compounds was evaluated against sulfate-reducing bacteria (<i>Desulfovibrio desulfuricans</i>) as well as Gram-negative bacteria (<i>Escherichia coli</i> and coliforms). The benzylamine-derived fatty acid amide demonstrated the highest activity, achieving complete inhibition of <i>D. desulfuricans</i> growth at 50 mg L⁻¹. The results indicate that soybean oil fatty acid amides exhibit dual functionality, combining anticorrosive and antimicrobial properties, and may serve as promising environmentally friendly inhibitors for corrosion protection in oil-field environments affected by microbial activity.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"20 1","pages":""},"PeriodicalIF":5.1,"publicationDate":"2026-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1186/s13065-026-01814-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147863387","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}