BMC Chemistry最新文献

{"title":"Advanced screen-printed electrode functionalized ZnO/CNTs for the electrochemical analysis of opioid drug pethidine co administered with paracetamol: application in dosage form and human plasma sample","authors":"Shimaa A. Atty,&nbsp;Ahmed M. Abdelzaher,&nbsp;Sona Barghash,&nbsp;Mona A. Abdel Rahman","doi":"10.1186/s13065-025-01599-8","DOIUrl":"10.1186/s13065-025-01599-8","url":null,"abstract":"<div><p>Synthetic opioids such as pethidine (PTD) have a high potential for addiction but are widely used in clinical settings to manage pain before and after surgical procedures. Combinations of pethidine (PTD) with paracetamol (PCM) are frequently prescribed for the treatment of severe and chronic pain. In this study, an eco-friendly voltammetric sensor based on a screen-printed electrode (SPE) modified with zinc oxide nanoparticles functionalized with carbon nanotubes (ZnO/CNTs) was developed and employed. For the first time, the proposed sensor was successfully applied for the determination of pethidine in pharmaceutical formulations, demonstrating excellent recovery. Furthermore, it enabled the simultaneous detection of pethidine and paracetamol in biological samples, with low detection limits of 980 pmol L⁻¹ and 977 pmol L⁻¹ for PTD and PCM, respectively. The sensor offers a promising tool for point of care diagnostics and routine analysis due to its sensitivity, simplicity, and cost-effectiveness.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12335068/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144811577","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":"A novel high-efficient imidazoline derivative corrosion inhibitor for carbon steel in CO2-containing oilfield produced water: experimental and theoretical studies","authors":"Ganghua Huang,&nbsp;Wen Chen,&nbsp;Chao Miao,&nbsp;Cong Shen,&nbsp;Yong bo Wang,&nbsp;G. A. Zhang","doi":"10.1186/s13065-025-01457-7","DOIUrl":"10.1186/s13065-025-01457-7","url":null,"abstract":"<div><p>During the oil and gas extraction, the corrosion of carbon steel pipelines poses a serious threat to the safe production of oil and gas. The use of corrosion inhibitors is one of the effective methods to solve this tough issue. In this work, a novel dimmer acid imidazoline derivative (DIMTU) was developed as corrosion inhibitor for carbon steel in CO₂-containing oilfield produced water. The experimental test results show that DIMTU has outstanding corrosion inhibition effects, with an inhibition efficiency of 98.54% at the concentration of 250 ppm. Quantum chemical calculations indicate that the introduction of thiourea into dimmer acid imidazoline can significantly increase the adsorption sites, effectively improving the adsorption ability of DIMTU. GTN-xTB calculations reveal that DIMTU molecule could strongly adsorb on the steel surface through the bonding of the S, N, C atoms of imidazoline ring and thiourea fragment to steel surface. The adsorbed DIMTU film could prevent the contact of corrosion species to the steel surface and effectively suppress the corrosion of steel.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12335115/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144803193","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":"Anchoring of 2D layered materials of Ge5Si5O20 for (Li/Na/K)-(Rb/Cs) batteries towards Eco-friendly energy storage","authors":"Fatemeh Mollaamin","doi":"10.1186/s13065-025-01593-0","DOIUrl":"10.1186/s13065-025-01593-0","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;In this investigation, alkali metals including lithium (Li), sodium (Na), potassium (K), rubidium (Rb) and cesium (Cs) have been served as hybrid materials for batteries cells. A vast study on H-capture by “LiRb (Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), LiCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), NaRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), NaCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), KRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), KCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)” was probed using computational approaches due to density state analysis of charge density differences, total density of states, projected density of states, overlap projected density of states, and localized orbital locator for hydrogenated hybrid clusters of “LiRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, LiCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, NaRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, NaCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, KRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, KCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;”. As the benefits of “lithium, sodium or potassium” over “Ge/Si” possess its higher electron and “hole motion”, permitting “Li, Na, K” devices to operate at higher frequencies than “Ge/Si” devices. Regarding optimized energy, KRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), KRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, KCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), and KCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt; heteroclusters have shown more stability than LiRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), LiRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, LiCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), LiCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt;, NaRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), NaRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;) − 2H&lt;sub&gt;2&lt;/sub&gt;, NaCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), NaCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;)–2H&lt;sub&gt;2&lt;/sub&gt; heteroclusters. In this research, hydrogen energy sources on functionalized 2D materials by metals have been shown as promising alternatives for clean energy systems. In a particular way, we have demonstrated here that (Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;) weakly adsorbs H&lt;sub&gt;2&lt;/sub&gt;. At the same time, the Li/Na/K decoration significantly enhances the H&lt;sub&gt;2&lt;/sub&gt; interaction, accommodating to H&lt;sub&gt;2&lt;/sub&gt; molecules by a stronger physisorption. Doping Rb or Sc on Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt; can increase battery capacity through LiRb (Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), LiCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), NaRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), NaCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), KRb(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub&gt;20&lt;/sub&gt;), KCs(Ge&lt;sub&gt;5&lt;/sub&gt;Si&lt;sub&gt;5&lt;/sub&gt;O&lt;sub","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12329880/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144793187","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":"Environmentally benign carbon nano dots as luminescence probe for quantification of palladium (II) chloride impurity in naproxen","authors":"Miranda F. Kamal,&nbsp;Rana M. Moustafa,&nbsp;Wael Talaat,&nbsp;Rasha M. Youssef","doi":"10.1186/s13065-025-01600-4","DOIUrl":"10.1186/s13065-025-01600-4","url":null,"abstract":"<div><p>Green shades of “The 2030 Global Green Agenda” have directed the analysts into a peaceful relationship with surrounding environment. Natural resources, clean energy, green solvents are in commitment with Earth’s sustainability. Hazardous inorganic chemical reagents are in gradual replacement by nanoscale reactive species of green origins. In this sense, the present study utilizes nano Carbon Dots, synthesized from garlic peels as natural precursor, with a modified surface activity “multiple active chromophores”. The latter act as potent fluorogenic scavengers for optical nano sensing of Palladium traces in the anti-inflammatory Naproxen drug substance. Palladium traces are found in Naproxen bulk as synthesis-related impurity. Higher ingested levels increase the risk of debilitating diseases in the human body. Stoichiometric reaction between Palladium traces and the dots’ active surfaces was quantified indirectly along the linear spectral diminish of carbon dots luminescence. The proposed methods involve quantitative fluorescence quenching of carbon dots at 432 nm upon excitation at 375 nm and absorption peak at 250 nm upon addition of studied palladium chloride. The obtained results were in good agreement according to the Stern-Volmer equation along the linear range of 0.0088–0.8870 µgmL^-1 palladium chloride. The developed procedures were validated as per ICH guidelines.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12330142/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144793188","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":"Facile preparation of the new organic ligands, schiff bases and metal complexes in well","authors":"Mervette El Batouti,&nbsp;El sayedH. El-Mossalamy,&nbsp;Jihad M. Aldesouky,&nbsp;Mohamed A. Khashaba,&nbsp;Howida A. Fetouh","doi":"10.1186/s13065-025-01592-1","DOIUrl":"10.1186/s13065-025-01592-1","url":null,"abstract":"<div><p>For mitigating the wide spread antibiotic-resistant bacteria. This study aims: Simple synthesis of new series of coordination metal complexes: Cu(II), Co(II), Sm(III), Gd(III) and Tb(III) from the prepared Schiff base bis-hydrazones ligands I-VIII (derivatives of glyoxal, biacetyl and benzyl-hydroxybenzaldhyde and methoxysalicaldhyde). Structural features derived from elemental analysis (empirical formula), melting point (purity), nuclear magnetic resonance (¹H, ¹³C) spectra and mass spectra. Vibrational IR spectra confirmed strong bonding between metal ions and ligands assumed the coordination sites are oxygen and nitrogen atoms of carbonyl C = O and azomethine CH = N groups. ¹H-NMR spectra (chemical shift 3.5 ppm-10.388 ppm) confirmed all protons in the Schiff bases. Surface analysis SEM micrographs confirmed modified microstructure of 5^th ligand (LV) on complexation to Cu(II). Complex CuLV showed particle size range 276–367 nm. Optical activities of the metal complexes confirmed from electronic absorption spectra. Cu(II) complexes showed internal charge transfer bands. Powder X-ray diffraction pattern confirmed that CuLV complex formed in nm scale crystal with particle size range 13.91–35.49 nm. This complex is a potent antimicrobial agent in terms of the wide inhibition zone and low minimum inhibitory concentration (MIC) except for the fungi <i>A.Niger</i> and <i>C.Glabrata</i> (MIC 100 µgL⁻¹ and 400 µgL⁻¹ respectively).The promising inhibition of bacteria growth and low MIC suggested this metal complex as a new antibiotic. For its optimized geometry, molecular docking analysis predicted antibacterial activity and confirmed the observed weak antifungal activity corresponding to high MIC for <i>A.Niger</i> and <i>C. Glabrata fungal species</i>.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12323015/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144783077","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":"Unlocking molecular dynamics: incorporation of volumetric insights into l-glutamic acid and quaternary ammonium bromides in aqueous medium","authors":"Harapriya Panda,&nbsp;Rupesh Kumar Pradhan,&nbsp;Susneha Das,&nbsp;Bishnupriya Baliarsingh,&nbsp;Malabika Talukdar,&nbsp;Sulochana Singh","doi":"10.1186/s13065-025-01594-z","DOIUrl":"10.1186/s13065-025-01594-z","url":null,"abstract":"<div><p>This study investigates how <span>l</span>-glutamic acid (Glu) behaves in water and in aqueous solutions of tetrapropyl bromide (TPAB) and tetrabutyl bromide (TBAB) across temperatures from 293.15 to 313.15 K. Using volumetric methods, researchers measured solution densities and derived parameters like apparent and partial molar volumes, molar expansibility, Hepler’s constant, and transfer volume to analyze ion–on and ion–solvent interactions. The rise in partial molar volume (<span>({V}_{phi })</span>) with increasing molality of Glu indicates stronger solute–solvent interactions as the concentration of amino acids in the solution grows, The positive and increasing values of <span>({V}_{phi }^{0})</span> with temperature and TPAB<span>(/)</span>TBAB concentration suggest enhanced ion–solvent and hydrophilic interactions, indicative of stronger electrostrictive effects. The interaction analysis revealed that the ion–ion, ion–hydrophilic, and hydrophilic–hydrophilic forces between the zwitterionic centers <span>({(-text{COO}}^{-})</span> and <span>({-text{NH}}_{3}^{+}))</span> and the polar groups of Glu (<span>(-text{COOH})</span> and <span>({-text{NH}}_{2})</span>), as well as the ions in aqueous TPAB <span>(text{and})</span> TBAB, are significantly stronger and dominate over the hydrophobic interactions involving the nonpolar organic segments of the amino acid and TPAB<span>(/)</span>TBAB. These findings have wide-ranging applications, from improving pharmaceutical formulations and drug delivery systems to advancing biochemical research on amino acids in complex environments. They also offer valuable insights into solute–solvent interactions, promoting greener, energy-efficient industrial processes and supporting global sustainability efforts. Moreover, by linking these molecular insights to practical applications in crystallization, polymer design, and environmental chemistry, the current study bridges fundamental science with real-world relevance marking a clear advancement over prior literature.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12315227/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144758821","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, characterization, crystal engineering, DFT, and biological evaluation of a novel Cu(II)-perchlorate Schiff base complex","authors":"Dhrubajyoti Majumdar,&nbsp;Jessica Elizabeth Philip,&nbsp;Sourav Roy,&nbsp;Bouzid Gassoumi,&nbsp;Houcine Ghalla","doi":"10.1186/s13065-025-01570-7","DOIUrl":"10.1186/s13065-025-01570-7","url":null,"abstract":"<div><p>Today’s crystal engineering in coordination chemistry community offers diverse applications and innovative bonding concepts in crystal assembly. The current research delves into synthesizing one novel Cu(II) complex, [(NO₃)Cu(H₂O)(L^2,2−Me2)(<i>μ</i>-H₂O)Cu(L^2,2−Me2)](H₂O)ClO₄ (L^2,2−Me2 = Schiff base) with NaClO₄. A combination of standard spectroscopic methods, including SEM–EDX, XPS, and SCXRD (single-crystal X-ray diffraction) study, was used to characterize the complex. The X-ray structure reveals that the di-nuclear Cu(II) complex crystallizes in the triclinic space group <i>P</i>-1, and the crystal assembly is stabilized predominantly by C–H···π interactions, as well as hydrogen bonding interactions such as N–H⋯O and O–H⋯O. A comprehensive DFT analysis, a hallmark of our research, explored the complex semiconductors and sensing capabilities for cations (Co²⁺/Ni²⁺/Cd²⁺) and anions (Br⁻/I⁻), providing valuable insights into the ECT (Electronic Charge Transfer) processes within the complex. MEP surface and FMO energy gap support the complex sensing and semiconductor behaviour. Antimicrobial screening reveals comparable activity for the Schiff base and its Cu(II) complex against both Gram +ve/−ve bacterial and fungal strains based on zone of inhibition (ZOI) and minimum inhibitory concentration (MIC). Meanwhile, the in vitro anticancer activity of the Cu(II) complex was assessed using the Trypan blue exclusion and MTT methods on the HepG2 and H9c2 cancer cell lines. The IC₅₀ value indicates that the Cu(II) complex exhibits significant anticancer activity. The structure–activity relationship (SAR) through the chelation/Tweedie’s polarization theory, complex geometry, hydrogen bond-type supramolecular interactions, the redox role of Cu(II) metal ions, and the generation of reactive oxygen species (ROS) by Cu(II) metal ions, which adequately explain the biological activity of the complex. Subsequently, the complex was utilized for potential applications in sensors or therapeutics, and combined DFT and biological findings underscore the novel research on the Cu(II) complex. </p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12312248/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144751987","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":"Application of cosolvency and cocrystallization approach to enhance acyclovir solubility","authors":"Elham Azad Khiabani,&nbsp;Abolghasem Jouyban,&nbsp;Anahita Fathi Azarbayjani","doi":"10.1186/s13065-025-01591-2","DOIUrl":"10.1186/s13065-025-01591-2","url":null,"abstract":"<div><p>Acyclovir (ACY) is a commonly used antiviral drug with limited aqueous solubility and poor permeability. It is administered via oral and intravenous routes. The aim of this work is to employ cocrystallization and cosolvency method to improve the solubility of orally administered dosage forms, including tablet and oral solution. Cocrystallization is carried out through the solvent evaporation method using different types of coformers including formic acid (FA), tartaric acid (TA), and ascorbic acid (AA). The physical states of the obtained samples were characterized by differential scanning calorimeter (DSC), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy<b> (</b>FT-IR). The solubility of the developed samples were evaluated and compared with those of the parent drug. DSC and XRD findings indicate that ACY-AA and ACY-TA may be classified as cocrystals. Physicochemical characterization of ACY-FA did not demonstrate any change with respect to the parent drug. ACY-AA had the highest increase in drug solubility and created almost 3 folds enhancement. In another approach, cosolvency was employed to study the solubilization enhancement of 6 different binary solvent mixtures at 298.15 K. PEG 400 + water at 0.5:0.5 demonstrated a twofold enhancement in drug solubility. Both cocrystallization and cosolvency method seem effective in enhancing drug solubility and have the potential to be employed for the development of oral drug delivery systems including tablets and oral suspensions. The findings of this work suggest that ACY solubility can be enhanced by proper choice of the coformer and cosolvent. The result of this finding is beneficial for the development of acyclovir dosage forms.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><img></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12309155/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144751985","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, molecular modeling and harnessing the antimicrobial activity of new pyrazine-thiadiazole hybrids","authors":"Hana M. Abumelha,&nbsp;Nuha M. Halawani,&nbsp;Abdulrahman S. Alharbi,&nbsp;Rabah N. Alsulami,&nbsp;Jihan Qurban,&nbsp;Khadra B. Alomari,&nbsp;Ameena M. Al-Bonayan,&nbsp;Nashwa El-Metwaly","doi":"10.1186/s13065-025-01587-y","DOIUrl":"10.1186/s13065-025-01587-y","url":null,"abstract":"<div><p>Various pyrazine-substituted thiadiazole hybrid compounds <b>5a-c</b>, <b>9a-c</b>, and <b>11a-c</b> have been synthesized and elucidated using spectral measurements. Despite the alternative spatial structures, the DFT modeling of the targeting hybrids revealed comparable HOMO–LUMO configurations and energies, which were employed in the estimation of some chemical reactivity parameters. Further, the antimicrobial efficacy of these hybrids was measured against bacterial and fungal strains. Hybrids <b>5b</b>, <b>5c</b>, and <b>9c</b> demonstrated effective antimicrobial activities, comparable to reference drugs. Hybrid <b>5b</b> exhibited broad-spectrum activity, while <b>9c</b> showed the strongest antifungal effectiveness. Moreover, in vitro assessment of dihydrofolate reductase (DHFR) enzyme inhibition revealed notable activity; hybrid <b>9c</b> demonstrated the highest potency (IC₅₀ = 0.05 ± 0.63 µM), surpassing methotrexate (IC₅₀ = 1.23 ± 0.51 µM). The molecular docking study of synthesized hybrids revealed significant bindings with key amino acid residues of the target 1DLS receptor; compounds <b>5c</b> and <b>9b</b> exhibited the strongest bindings (S = − 15.0667 and − 16.1657 kcal/mol, respectively). Furthermore, ADMET evaluation of the synthesized compounds afforded noteworthy pharmacokinetic characteristics and drug-likeness attributes. Hybrid <b>11a</b> emerged as the most promising candidate, owing to its highest bioavailability and BBB permeability, warranting further investigation. These findings establish a basis for prioritizing hybrids with advantageous ADMET profiles in future drug development efforts.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12312595/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144751988","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":"Non-invasive quantification of methadone in exhaled breath condensates using PtNPs/AgNP-modified GCE: an electrochemical sensor for narcotic bioanalysis","authors":"Alireza Herischi,&nbsp;Mohammad Hasanzadeh,&nbsp;Jafar Soleymani,&nbsp;Maryam Khoubnasabjafari,&nbsp;Vahid Jouyban,&nbsp;Abolghasem Jouyban","doi":"10.1186/s13065-025-01595-y","DOIUrl":"10.1186/s13065-025-01595-y","url":null,"abstract":"<div>\u0000 \u0000 <p>Methadone (MTD) is a synthetic opioid frequently used to treat opioid addiction. The therapeutic use of this drug must be prescribed carefully because, in addition to toxicity, its suboptimal use can cause addiction. Therefore, there is an urgent need to fabricate reliable methods for sensitive and specific recognition of MTD in biological fluids. In this study, a novel platinum nanoparticles (PtNPs)/cluster-like-AgNPs/glassy carbon electrode (GCE)-based electrochemical sensor was developed for quantifying MTD in human exhaled breath condensate (EBC) samples. After morphological characterization of the probe, the utilization of this platform for MTD detection was examined by cyclic voltammetry and square wave voltammetry techniques. The analyte-related electrochemical signal of the probe was linear at two linear ranges of 30 ng/mL to 0.1 µg/mL and 0.1 to 2.5 µg/mL with a limit of detection of 21 ng/mL. The validation results confirmed the high repeatability and accuracy with relative standard deviation and absolute relative error of 4.8% and 1.76%, respectively. Additionally, the specificity, stability, and reproducibility of the probe were studied under the Food and Drug Guidelines, approving the reliability of the probe for use in MTD detection in EBC samples. The engineered sensor (PtNPs/cluster-like-AgNPs/GCE) was successfully employed for the detection of MTD in human EBC samples. The results demonstrated the potential of the probe for non-invasive monitoring of MTD in patient EBC samples. The main limitation of the probe is its low reusability.</p>\u0000 </div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12312596/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144751986","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}