BMC Chemistry最新文献

{"title":"Development and validation of an LC‒MS/MS method for the determination of cyclocreatine phosphate and its related endogenous biomolecules in rat heart tissues","authors":"Ibrahim F. Abo-Elmagd,&nbsp;Amr M. Mahmoud,&nbsp;Medhat A. Al-Ghobashy,&nbsp;Marianne Nebsen,&nbsp;Mostafa A. Rabie,&nbsp;Ahmed F. Mohamed,&nbsp;Lamiaa A. Ahmed,&nbsp;Nesrine S. El Sayed,&nbsp;Reem K. Arafa,&nbsp;Robert Todd,&nbsp;Salwa A. Elgebaly","doi":"10.1186/s13065-024-01304-1","DOIUrl":"10.1186/s13065-024-01304-1","url":null,"abstract":"<div><p>The cardioprotective drug cyclocreatine phosphate has been awarded Food and Drug Administration-orphan drug designation for the prevention of ischemic injury to enhance cardiac graft recovery and survival in heart transplantation. Cyclocreatine phosphate is the water-soluble derivative of cyclocreatine. Estimating the levels of Cyclocreatine phosphate, Adenosine triphosphate, Creatine Phosphate, Creatine and Cyclocreatine helps us in understanding the energy state as well as evaluating the heart cells’ function. The quantification of endogenous compounds imposes a challenging task for analysts because of the absence of a true blank matrix, whose use is required according to international guidelines. Recently, the International Council for Harmonization issued a new guideline that contains guidance on the validation of methods used to quantify endogenous components, such as the background subtraction approach that was employed in our current study. Specifically, we developed and validated a sensitive, reliable and accurate liquid chromatography-tandem mass spectrometry assay to determine simultaneously the levels of mentioned endogenous compounds in rat heart tissue. Tissue samples were prepared by protein precipitation extraction using water: methanol (1:1). Using Ultra Performance Liquid Chromatography, Chromatographic separation was achieved with ZORBAX Eclipse Plus C18 4.6 × 100 mm,3.5 μm column and conditions as following: ammonium acetate (pH 8.5): acetonitrile, 70:30 mobile phase, 0.7 mL/min flow rate and 25 °C temperature. Electrospray ionization mass detector with Multiple reaction monitoring mode was then employed, using both positive and negative modes, Analysis was carried out using 5.00–2000.00 ng/mL linear concentration range within 2 min for each analyte. According to Food and Drug Administration guidelines for bioanalytical methods, validation was carried out. We investigated the matrix effect, recovery efficiency and process efficiency for the analyte in neat solvent, postextraction matrix and tissue. The results stated mean percentage recoveries higher than 99%, accuracy 93.32–111.99%, and Relative Standard Deviation (RSD) below 15% within the concentration range of our study which indicated that target analytes’ stability in their real matrix is sufficient under the employed experimental conditions.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01304-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142574748","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":"Measurement of tepotinib by UPLC‒MS/MS and its interaction with naringenin in rats","authors":"Zhe Chen,&nbsp;Chaojie Chen,&nbsp;Ya-nan Liu,&nbsp;Xinhao Xu,&nbsp;Shunbin Luo","doi":"10.1186/s13065-024-01293-1","DOIUrl":"10.1186/s13065-024-01293-1","url":null,"abstract":"<div><p>We established a method based on ultra performance liquid chromatography tandem mass spectrometry (UPLC‒MS/MS) to quantitatively measure tepotinib, which was validated as acceptable and used in the evaluation of food-drug interactions between tepotinib and naringenin in rats. We used pemigatinib as the internal standard (IS), and acetonitrile and 0.1% formic acid aqueous solution constituted the mobile phase. To extract the target analyte, acetonitrile was used for protein precipitation (PPT). For UPLC‒MS/MS, we performed liquid chromatography using a C18 column, and mass spectrometry was performed in positive multiple reaction monitoring (MRM) mode. Excellent linearity was shown in the range of 0.1–500 ng/mL, and the coefficient of correlation was &gt; 0.99. Notably, the lower limit of quantification (LLOQ) for tepotinib was determined to be 0.1 ng/mL. The intra- and inter-day accuracy of tepotinib ranged from − 1.7 to 7.3%, while the precision was ≤ 8.4%, at three concentrations except LLOQ. The recovery of each substance was ≥ 81.2%, and the matrix effects were within 90.5-98.6%. The stabilities of all analytes under different conditions met all requirements for quantitation in plasma samples. The relevant parameters, such as LLOQ, were evaluated in accordance with the principles of the Food and Drug Administration (FDA) biological verification method. Food-drug interaction study had shown that the plasma concentration of tepotinib could be significantly increased, accompanied by a decrease in clearance rate when administered with 50 mg/kg naringenin. The results showed that naringenin could increase the plasma concentration and decrease the clearance rate of tepotinib when naringenin and tepotinib were administered at the same time.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01293-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142574750","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":"Bioassay-guided isolation and in Silico characterization of cytotoxic compounds from Hemimycale sp. Sponge targeting A549 lung cancer cells","authors":"Asmaa Abo Elgoud Said,&nbsp;Islam M. Abdel-Rahman,&nbsp;Yaser A. Mostafa,&nbsp;Eman Zekry Attia,&nbsp;Mamdouh Nabil Samy,&nbsp;Usama Ramadan Abdelmohsen,&nbsp;Katsuyoshi Matsunami,&nbsp;Mostafa A. Fouad,&nbsp;Yaser G. Gouda","doi":"10.1186/s13065-024-01325-w","DOIUrl":"10.1186/s13065-024-01325-w","url":null,"abstract":"<div><p>Bioassay-guided fractionation approach led to identification of two novel compounds; (4-(hydroxymethyl)-3-methoxy-1<i>H</i>-pyrazol (<b>1</b>) and mycalene (<b>2</b>), alongside with four known metabolites; octadecane (<b>3</b>), hexatriacontane (<b>4</b>), 1-heneicosanol (<b>5</b>) and heptatriacontanoic acid (<b>6</b>) from the Red Sea marine sponge <i>Hemimycale</i> sp. The ethyl acetate fraction showed a noticeable cytotoxic activity against the lung cancer cell line (A549) with IC₅₀ value of 75.54 µg/ mL. Structural elucidation was achieved using a combination of 1D and 2D nuclear magnetic resonance (NMR) spectroscopy and high-resolution electrospray ionization-mass spectrometry (HR-ESI-MS). To elucidate the potential mechanism of action behind the cytotoxic effects against lung cancer, a multi-faceted approach combining in silico network pharmacology, experimental validation, and molecular docking studies were employed. Both compounds, designated as 1 and 2, demonstrated significant binding affinities to predicted target proteins, with docking scores of -4.789 and − 4.421 kcal/mol, respectively. These results lay the groundwork for further investigation into the therapeutic potential of these novel compounds from <i>Hemimycale</i> sp. as promising candidates for lung cancer treatment.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01325-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142563392","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 stability-indicating chromatographic quantification of the antiparkinsonian drug safinamide in its pharmaceutical formulation employing HPTLC densitometry and ion-pair HPLC–DAD","authors":"Engy A. Ibrahim,&nbsp;Samah S. Saad,&nbsp;Maha A. Hegazy,&nbsp;Laila E. Abdel Fattah,&nbsp;Hoda M. Marzouk","doi":"10.1186/s13065-024-01315-y","DOIUrl":"10.1186/s13065-024-01315-y","url":null,"abstract":"<div><p>Parkinson's disease (PD) emerges as a notable health concern among the elderly population. Safinamide mesylate (SAF) is a novel and emerging add-on therapy in PD treatment. The stability of innovative drug formulations and the development of appropriate stability-indicating methods are of great importance to modern pharmaceutical analysis. The current work has established novel comprehensive stability-indicating chromatographic approaches, HPTLC coupled with densitometric quantification and HPLC–DAD, for the selective assay of SAF in pharmaceutical formulation along with its synthetic precursor impurity; 4-hydroxy benzaldehyde (4-HBD) in presence of its stress induced degradation products. The stability of SAF was investigated under different stress conditions. It was found that SAF is likely to undergo acid, base hydrolysis, and oxidative degradation. Using mass spectrometry and infrared spectroscopy, the structures of the forced degradation products were confirmed and elucidated. The dissolution behavior of Parkimedine^® Tablets was also monitored in the FDA suitable medium. Multiple assessment tools were used to evaluate the environmental sustainability of the proposed methods and the reported one. The greenness tools included Complex-GAPI and AGREE metrics. In addition, the innovative concepts of \"blueness\" and \"whiteness\" evaluation were incorporated through the newly introduced BAGI and RGB12 algorithms, respectively.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01315-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142563391","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":"Four ecofriendly spectrophotometric methods for the determination of perindopril through derivatization with sulphophtalein dyes: application to tablet analysis","authors":"Liudmyla Halka,&nbsp;Tetyana Kucher,&nbsp;Marjan Piponski,&nbsp;Liubomyr Kryskiw,&nbsp;Nadiya Zarivna,&nbsp;Mariana Horyn,&nbsp;Nataliia Horlachuk,&nbsp;Khrystyna Duve,&nbsp;Liliya Logoyda","doi":"10.1186/s13065-024-01326-9","DOIUrl":"10.1186/s13065-024-01326-9","url":null,"abstract":"<div><p>Nowadays, there is a need to expand the bank of spectrophotometric methods for the determination of perindopril in dosage forms for the purposes of routine pharmaceutical analysis, which would be simple, express, «green» and inexpensive. In the present work, perindopril in tablets was quantified via a direct simple, «green», and non-extracting spectrophotometric approach based on the formation of ion-pair complexes with sulphophtalein dyes. The absorbances of the colored reaction products were registered at 405 nm (bromocresol green, BCG), 397 nm (bromocresol purple, BCP, and bromothymol blue, BTB) and 598 nm (bromophenol blue, BPB). To achieve the highest intensity of absorbance, optimum conditions were established by the screening of many experimental factors such as optimal concentration and volume of dyes, and the time consumed for the reaction. Beer’s law was obeyed in the ranges of 0.44–3.96 µg/mL (BCG), 3.00–7.00 µg/mL (BCP), 4.00–12.00 µg/mL (BTB) and 0.44–3.52 µg/mL (BPB). All four methods were validated in accordance with ICH guidelines, confirming specificity and linearity, accuracy and precision, limits of detection and quantification, robustness. These validated methods provide a reliable and green approach for the quantitative analysis of perindopril in tablets, contributing to safer and more sustainable laboratory practices in pharmaceutical analysis.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01326-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518612","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":"Study curing of epoxy resin by Isophoronediamine/ Triethylenetetramine and reinforced with montmorillonite and effect on compressive strength","authors":"Soliman Mehawed Abdellatif Soliman,&nbsp;Mohab Abdelhakim,&nbsp;Magdy Wadid Sabaa","doi":"10.1186/s13065-024-01319-8","DOIUrl":"10.1186/s13065-024-01319-8","url":null,"abstract":"<div><p>Epoxy is a widely used thermosetting resin recognized for its exceptional performance in adhesives, coatings, and various other applications, attributed to its high tensile strength, stiffness, electrical performance, and chemical resistance. Epoxy-clay nanocomposites are extensively employed across diverse industries. The physical and chemical properties of these nanocomposites are influenced by the processing methods, clay modifiers, and curing agents used during their preparation. In this study, epoxy/nanoclay composites based on Diglycidyl Ether Bisphenol-A (DGEBA) will be cross-linked using Isophorone Diamine (IPD), a cycloaliphatic amine, and Triethylenetetramine (TETA), a linear aliphatic amine. The initial phase of the research will assess the impact of different types of cross-linkers, both individually and in combination at various molar ratios (such as Isophorone Diamine: Triethylenetetramine (IPA: TETA) / 25:75 and 75:25), on the compressive strength of the epoxy mortar. In the subsequent phase, the epoxy formulation with an Isophorone Diamine: Triethylenetetramine (IPD: TETA / 75:25), which demonstrates the highest compressive strength, will be selected for further investigation. This formulation will be used to evaluate the effects of different weight percentages (3%, 5%, and 7%) of organically modified montmorillonite (OMMT). The prepared epoxy composites will be characterized using a range of techniques, including Fourier Transform Infrared Spectroscopy (FT-IR), Transmission Electron Microscopy (TEM), and Scanning Electron Microscopy (SEM). The epoxy/nanoclay composite with an IPD: TETA / 75:25 and 3 wt % OMMT is expected to show the highest compressive strength, which is 94 MPa.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01319-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142520647","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":"Discovery of novel NLRP3 inhibitors based on machine learning and physical methods","authors":"Tao Jiang,&nbsp;Shijing Qian,&nbsp;Jinhong Xu,&nbsp;Shuihong Yu,&nbsp;Yang Lu,&nbsp;Linsheng Xu,&nbsp;Xiaosi Yang","doi":"10.1186/s13065-024-01323-y","DOIUrl":"10.1186/s13065-024-01323-y","url":null,"abstract":"<div><p>The NLRP3 inflammasome plays a crucial role in inflammatory responses, particularly in alcohol-related liver disease (ALD). Given that NLRP3 has emerged as a potential therapeutic target for ALD, the development of effective inhibitors is of great importance. In this study, we trained 11 regression models, and the results showed that LightGBM, Random Forest, and XGBoost performed the best, achieving R² values of 0.774, 0.755, and 0.719, respectively. Using machine learning models and physical methods, we screened more than 11.5 million compounds from Asinex, Princeton, UkrOrgSynthesis, Chemdiv, Chembridge, Alinda, Enamine, and Lifechemicals, which led to the identification of 26 potential NLRP3 inhibitors. Furthermore, molecular dynamics simulations and MMGBSA binding energy calculations confirmed the stability of the interactions between NLRP3 and three key molecules: 19,655,631 (source Chembridge), 38,214,692 (source Chembridge), and Z1180203703 (source Enamine). Additionally, ADMET analysis revealed their favorable pharmacokinetic properties. This study provides insights and candidate molecules for discovering NLRP3 inhibitors, potentially applicable in treating related diseases.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01323-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518676","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":"Design, synthesis, and biological investigations of new pyrazole derivatives as VEGFR2/CDK-2 inhibitors targeting liver cancer","authors":"Manar G. Salem,&nbsp;Mohamed S. Nafie,&nbsp;Aya A. Elzamek,&nbsp;Hosam A. Elshihawy,&nbsp;Mamdouh A. Sofan,&nbsp;Elham Negm","doi":"10.1186/s13065-024-01314-z","DOIUrl":"10.1186/s13065-024-01314-z","url":null,"abstract":"<div><p>New Series of <i>N</i>-Manniche bases <b>3,4 (a-c)</b> and <b>5,6 (a-b)</b> were synthesized through the reaction of benzaldehyde and amine with 3-methyl-4-(aryldiazenyl)-1H-pyrazol-5-ol derivatives <b>2(a-c),</b> they were fully characterized by FT-IR, (¹H, ¹³C) NMR data in addition to their mass spectra. The Structural Activity Relationship of the target compounds were examined for their cytotoxicity. Some newly synthesized compounds showed promising antiproliferation properties when tested against HepG2 cancer cells. Compounds <b>4a, 5a,</b> and <b>6b</b> showed potent cytotoxicity against HepG2 with IC₅₀ values of 4.4, 3.46 and 2.52 µM compared to Sorafenib (IC₅₀ = 2.051 µM) and Roscovitine (IC₅₀ = 4.18 µM). Furthermore, they were safe against the THLE2 cells with higher IC₅₀ values. Compound <b>6b</b> exhibited promising dual VEGFR2/CDK-2 inhibition activities; it had an IC₅₀ value of 0.2 μM with VEGFR2 inhibition of 93.2%, and it had an IC₅₀ value of 0.458 μM with CDK-2 inhibition of 88.7%. In comparison to the untreated control group (0.95%), compounds <b>5a</b> (38.32%) and <b>6b</b> (42.9%) considerably increased the cell population in total apoptosis. In addition, compounds <b>5a</b> and <b>6b</b> arrested the cell population at G0-G1 and S phases, respectively. Molecular docking experiments confirmed the virtual binding mechanism of the most active drugs, which were found to have good binding affinities with both receptor active sites.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01314-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492506","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":"Greenness assessment of a molecularly imprinted polymeric sensor based on a bio-inspired polymer","authors":"Hamees A. Adawy,&nbsp;Maha A. Hegazy,&nbsp;Samah S. Saad,&nbsp;Amr M. Bekhet,&nbsp;Shereen A. Boltia","doi":"10.1186/s13065-024-01313-0","DOIUrl":"10.1186/s13065-024-01313-0","url":null,"abstract":"<div><p>Methyldopa, a synthesized dopamine substitute with phenolic, amine, and carboxylic groups, was used to create a selective molecular imprinted polymer (MIP) for detecting formoterol fumarate dihydrate (FFD), a long-acting beta2-agonist for asthma and COPD. The bio-inspired polymer (MD) was electro-grafted onto a pencil graphite electrode (PGE) using cyclic voltammetry in a phosphate buffer (pH 6.5). An indirect method involving a redox probe (ferrocyanide/ferricyanide) and differential pulse voltammetry measured FFD binding to the MIP’s 3D cavities. The sensor showed a linear response range from 1 × 10⁻⁹ M to 2 × 10⁻¹⁰ M, with a detection limit of 1.7 × 10⁻¹¹ M. The polymethyldopa (PMD) and FFD interaction was assessed by UV spectroscopy, and the method was validated per ICH guidelines. Green analytical approaches, including RGB and GAPI, were also implemented. The goal was to use advances in molecularly imprinted polymers to develop a more precise and selective electrochemical sensor for FFD quantification.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01313-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492507","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":"In silico estimation of polyethylene glycol coating effect on metallic NPs radio-sensitization in kilovoltage energy beams","authors":"Elham Mansouri,&nbsp;Saeed Rajabpour,&nbsp;Asghar Mesbahi","doi":"10.1186/s13065-024-01322-z","DOIUrl":"10.1186/s13065-024-01322-z","url":null,"abstract":"<div><h3>Purpose</h3><p>Nanoparticles (NPs) as radiosensitizers present a promising strategy for enhancing radiotherapy effectiveness, but their potential is significantly influenced by the properties of their surface coating, which can impact treatment outcomes. Most Monte Carlo studies have focused on metallic NPs without considering the impact of coating layers on radiosensitization. In this study, we aim to assess both the physical and radiobiological effects of nanoparticle coatings in nanoparticle-based radiation therapy.</p><h3>Materials and methods</h3><p>In this simulation study, we used Geant4 Monte Carlo (MC) toolkit (v10.07.p02) and simulated the bismuth, gold, iridium and gadolinium NPs coated with polyethylene glycol (PEG-400: Density: 1.13 g/cm³, Molar mass: 380–420 g/mol) as radiosensitizer for photon beams of 30, 60 and 100 keV. Secondary electron number and reactive oxygen species enhancement factor were estimated. Also, dose enhancement factor (DEF) was determined in spherical shells with logarithmic scale thickness from the nanoparticle surface to 4 mm.</p><h3>Results</h3><p>Secondary electron emission was highest at 30 keV for gold, bismuth, and iridium NPs, while gadolinium NPs peaked at 60 keV. Coating reduced electron emissions across all energies, with thicker coatings leading to a more significant decrease. DEF values declined with increasing radial distance from the NP surface and were lower with thicker coatings. For gadolinium NPs, DEF behavior differed due to K-edge energy effects. Reactive species generation varied, showing maximum production at 30 keV for gold, bismuth, and iridium NPs, while gadolinium NPs showed peak activity at 60 keV. PEG coatings enhanced reactive species formation at 100 keV.</p><h3>Conclusion</h3><p>The findings indicate that the coating layer thickness and material not only influence the emission of secondary particles and DEF but also affect the generation of reactive species from water radiolysis. Specifically, thicker coatings reduce secondary particle emission and DEF, while PEG coatings demonstrate a dual behavior, offering both protective and enhancing effects depending on photon energy. These insights underscore the importance of optimizing NP design and coating in future studies to maximize therapeutic efficacy in nanoparticle-based radiation therapy.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01322-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492508","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}