BMC Chemistry最新文献

{"title":"Crystallographic and DFT study of novel dimethoxybenzene derivatives","authors":"Nancy N. Elewa,&nbsp;Ahmed F. Mabied","doi":"10.1186/s13065-025-01496-0","DOIUrl":"10.1186/s13065-025-01496-0","url":null,"abstract":"<div><p>Dimethoxybenzene derivatives are versatile compounds with significant pharmaceutical applications. This study investigates the synthesis of two dimethoxybenzene derivatives, focusing on their structural, electronic, and intermolecular interaction properties. Crystallographic analysis showed that the compounds crystallize in the monoclinic system, with planar phenyls, stabilizing their structures by hydrogen bonds and intermolecular interactions. Density Functional Theory (DFT) calculations were employed to analyze electronic properties, including HOMO and LUMO energy levels, energy gaps (E_g), and molecular electrostatic potentials (MEPs). The study compared (PBE) DFT functional to hybrid functionals PBE0 and B3LYP. The most time-efficient calculation was PBE; however, the one with the lowest total energy was the hybrid functional B3LYP, as the energies were − 172,318.3710 eV and − 33,332.8726 eV for compounds 1 and 2, respectively. The basis set Def2-TZVP produced the lowest energy but required more computation than 6-311G(d,p). The compounds' energy gaps, hardness, and softness values demonstrated their thermodynamic stability, which is particularly advantageous for pharmaceutical applications. The MEPs revealed compound 2 was more electrophilic and a hydrogen bond donor, while compound 1 was more nucleophilic and a strong hydrogen bond acceptor. The study highlights the significance of dimethoxybenzene derivatives as therapeutic materials, paving the way for further research on their various applications.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01496-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949658","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":"Deciphering the structural and dynamic effects of SHP2-E76 mutations: mechanistic insights into oncogenic activation","authors":"Humaira Rafiq,&nbsp;Lu Han,&nbsp;Ashfaq Ur Rehman,&nbsp;Pei He,&nbsp;Ali Saber Abdelhameed,&nbsp;Eman S. G. Hassan,&nbsp;Hongxia Fu,&nbsp;Abdul Wadood,&nbsp;Junjian Hu","doi":"10.1186/s13065-025-01494-2","DOIUrl":"10.1186/s13065-025-01494-2","url":null,"abstract":"<div><p>The tyrosine phosphatase known as SHP2 is a cytoplasmic protein and encodes by proto-oncogene PTPN11. This protein is essential for the regulation of cell growth, differentiation, programed cell death, and survival. This regulation is achieved through the release of intramolecular autoinhibition and the modulation of several signaling pathways, including the signaling cascade of Ras-MAPK. Mutations in SHP2 are frequently associated with human malignancies and neurodevelopmental disorders (NDDs). Specifically, a germline mutation (E76D) in SHP2 is linked to neurodevelopmental disorders, such as Noonan syndrome, while somatic mutations (E76G and E76A) and altered SHP2 expression are implicated in several forms of leukemia. These mutations disrupt the closed conformation, which normally keeps SHP2 in an inactive, auto-inhibited state, thereby enhancing phosphatase activity and activating SHP2, leading to a gain-of-function effect. However, the structural and functional implications of these disease-related mutants are not well elucidated. Therefore, in this study, we investigate the structural mechanisms underlying three distinct gain-of-function SHP2 mutations (E76D, E76G, and E76A) through the application of molecular dynamics (MD) simulations, focusing on how a single amino acid mutation at the same position result in different disease phenotypes, either cause cancer or NDDs. Notably, Patients with Noonan Syndrome have an increased risk of developing cancer, suggesting a potential link between these diseases and their mutations. MD simulation was employed to elucidate this mechanism, examining four distinct states: Apo-state (E76), M1-state (E76D), M2-state (E76G), and M3-state (E76A). The dynamics and conformational changes of SHP2 in both its Apo-state and mutant states (M1, M2, and M3) were compared. Our findings indicate that both cancer-related and NDD-related mutations destabilize the N-SH2 and PTP interface, facilitating SHP2 activation. However, the cancer-associated mutations induce more severe disruption at the N-SH2 and PTP interface than the NDD mutations. Additionally, dynamic analyses revealed that mutations at the interface (M1, M2, and M3) not only alter the native folded conformation of SHP2 but also significantly enhance the C-distance between the N-SH2 and PTP domains. Overall, this study provides a comprehensive understanding of the structural dynamics of SHP2 at the atomic level, revealing how mutations disrupt its auto-inhibition and increase PTP activity, providing valuable insights into the molecular mechanisms driving both cancer and neurodevelopmental disorders.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01494-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949660","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, biological evaluation, and computational insights of 2-(Aryl)benzo[d]imidazo[2,1-b]thiazole-7-sulfonamide derivatives as potent antitubercular and antibacterial agents","authors":"Hemant S. Deshmukh,&nbsp;Vishnu A. Adole,&nbsp;Suraj N. Mali,&nbsp;Bapu S. Jagdale","doi":"10.1186/s13065-025-01405-5","DOIUrl":"10.1186/s13065-025-01405-5","url":null,"abstract":"<div><p>A series of 2-(aryl)benzo[<i>d</i>]imidazo[2,1-<i>b</i>]thiazole-7-sulfonamide derivatives were synthesized and evaluated for their antitubercular and antibacterial activities, molecular docking, and DFT studies. The compounds were synthesized through a multi-step reactions, with yields varying based on the electronic and steric effects of the substituents. Among the derivatives, <b>5b</b>, <b>5d</b>, and <b>5h</b> exhibited potent antitubercular activity against <i>Mycobacterium tuberculosis</i> (H37Rv strain) with minimum inhibitory concentrations (MICs) of 1.6 µg/mL, comparable to some standard drugs like isoniazid. Antibacterial testing revealed that 2-(2,4-dichlorophenyl)benzo[<i>d</i>]imidazo[2,1-<i>b</i>]thiazole-7-sulfonamide displayed significant activity against Gram-positive bacteria, with MICs as low as 6.25 µg/mL for <i>Staphylococcus aureus</i> and <i>Bacillus subtilis</i>. The molecular docking and DFT analyses provided insights into the binding interactions and electronic structures of these compounds, with halogen substitutions enhancing biological activity due to increased electron-withdrawing effects. MESP studies showed a distinct electron density distribution, supporting the observed bioactivity. For antitubercular activity, compounds <b>5b</b>, <b>5d</b>, and <b>5h</b> demonstrated potent binding affinities (−6.2 to −5.9 kcal/mol) against the DprE1 enzyme. Compound <b>5f</b> showed remarkable antibacterial efficacy, with a docking score of −7.9 kcal/mol against 2,2-dialkylglycine decarboxylase The DFT analysis revealed that <b>5a</b>, with a methoxy substituent, had the highest reactivity (ΔE = 3.86 eV), while halogenated derivatives, such as <b>5f</b>, exhibited increased chemical stability (ΔE = 4.24 eV). ADME studies showed that <b>5f</b> having favorable lipophilicity and enzyme inhibition. These findings suggested that these derivatives could serve as potential candidates for further drug development against bacterial and mycobacterial infections.</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":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01405-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143944325","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, biological assessments and computational studies of 3-substituted phenyl quinazolinone derivatives as promising anti-cancer agents","authors":"Maryam Moghtader Mansouri,&nbsp;Leila Emami,&nbsp;Zahra Rezaei,&nbsp;Soghra Khabnadideh","doi":"10.1186/s13065-025-01492-4","DOIUrl":"10.1186/s13065-025-01492-4","url":null,"abstract":"<div><p>A new series of 3-substituted phenyl quinazolinone derivatives were designed and synthesized as anti-cancer agents. The most potent derivative with IC₅₀ values of 12.84 ± 0.84 and 10.90 ± 0.84 µM against MCF-7 and SW480 cell lines was comparable to Cisplatin and Erlotinib as positive controls. Cell cycle analysis showed that the most active compound could arrest at S phase in MCF-7 breast cancer cells. The apoptosis assay demonstrated the induction of apoptosis in the MCF-7 cell line, too. Molecular docking results showed better accommodation of the most active compound through hydrogen bonding interaction in the binding site of EGFR enzyme. Molecular dynamics simulations for the potent analogue demonstrated well binding stability compared to the less active analogue, with a lower RMSD, Rg and more interactions with the original active site residues. DFT calculations were performed on the active and inactive compounds, using Gaussian 09 at the M06-2X/6–31 + G(d) theoretical level. ADME (Absorption, Distribution, Metabolism, and Excretion) properties showed that most of the compounds are in acceptable range of Lipiniski rule. These findings underscore the potential of the synthesized compounds as potent cytotoxic inhibitors and provide insights for developing effective treatments for cancer therapy.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01492-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938316","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":"Thyrotoxicosis antidote assay along with concurrent medication; chromatographic and environmental issues","authors":"Raghda A. Emam,&nbsp;Aml A. Emam,&nbsp;Rehab M. Abdelfatah,&nbsp;Basma H. Anwar","doi":"10.1186/s13065-025-01487-1","DOIUrl":"10.1186/s13065-025-01487-1","url":null,"abstract":"<div><p>A thionamide medication, Methimazole (MTZ), is a crucial antidote of thyroid hormone in cases of toxic nodular goiter or thyrotoxicosis by decreasing thyroid hormone synthesis. Propranolol (PRP), a beta blocker, is commonly co-administered with MTZ for controlling tachycardia associated with hyperthyroidism. Quantitative determination and tracing of MTZ in plasma in the presence of its co-administered medication, like PRP, is of paramount importance due to the reported toxic manifestations related to MTZ long-term administration that include agranulocytosis, hepatitis, arthritis, and skin rashes. An environmentally benign FDA-validated TLC densitometric approach was established for the first time for simultaneous and quantitative analysis of MTZ and PRP in pure form and spiked human plasma. The work is considered a mimetic study for their co-administration. Successful resolution between them was achieved on Merck^® silica gel plates using a mixture of ethyl acetate: acetone: 33% NH₃ solution in a ratio of (9: 1: 0.05, by volume) as a developing phase and UV scanning at 254 nm. Adding hydrocortisone acetate (HCA) as an internal standard eliminated the matrix effect variation. Reasonable resolution of the developed peaks was attained, with R_f values of 0.07, 0.19, 0.67, and 0.81 for plasma, PRP, MTZ, and HCA, respectively. Four greenness and viability rating approaches were applied to check and measure the greenness aspects of the suggested method toward the eco-system, and the outcomes were convenient and satisfactory. Also, the verification domains were tested using US-FDA bio-analytical specifications where reliable and acceptable outcomes were obtained with satisfied % recoveries for the quality control samples ranging from (100.39–104.44%) and (96.01–100.72%) for MTZ and PRP, respectively, with low RSD values indicating good accuracy and precision of the proposed method.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01487-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938458","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":"Preparation and characterization of an algal-based magnetic biochar nanocomposite for the removal of azocarmine G2 dye from aqueous solutions","authors":"Mohamed Saad Hellal,&nbsp;Sayed K. Attia,&nbsp;Kishore Kumar Kadimpati,&nbsp;Anna Gnida,&nbsp;Ahmed M. Rashad","doi":"10.1186/s13065-025-01474-6","DOIUrl":"10.1186/s13065-025-01474-6","url":null,"abstract":"<div><p>Dyes are released into bodies of water as the textile industry expands in response to the growth of the global population. These textile dyes have severe effects on the environment, including wildlife, terrestrial species, and humans. This study explores the synthesis, characterization, and application of an algal-based magnetic biochar nanocomposite for the efficient adsorption of azocarmine G2 (ACG2) dye from aqueous solutions. The magnetic biochar (Fe₃O₄@BC) was characterized by Raman spectroscopy, scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier transform infrared spectrometry (FTIR). Batch adsorption experiments were performed to assess the impact of the initial dye concentration (25 to 100 mg / L), contact time (up to 300 min), pH (1–3) and temperature (298 to 328 K). The nano-composite achieved a maximum adsorption capacity (q_max) of 71.3 mg/g at pH 1, with equilibrium reached within 240 min. Adsorption kinetics followed a pseudo-second-order model (R2 = 0.99), while isotherm analysis fit well with the Langmuir model (R2 = 0.98), indicating monolayer adsorption. However, the Freundlich model provided a better fit, indicating that the multilayer covered a heterogeneous surface with a chemisorption process. The nanocomposite demonstrated as &gt; 90% adsorption efficiency for ACG2 under a variety of conditions, with reusability tests showing retention of over 80% adsorption capacity after five regeneration cycles. This study focusses on the synthesis of an algae-derived biochar with magnetic properties, enhancing its efficiency in post-adsorption separation. The adsorption of Azocarmine G2 (ACG2), a hazardous azo dye, is addressed herein for the first time, establishing the novelty of this research within the domain. Furthermore, this innovative Fe₃O₄@BC adsorbent compound effectively resolves the issue of recyclability. The results highlight that the algal-based magnetic biochar nanocomposite is a viable and sustainable adsorbent, demonstrating exceptional dye adsorption capacity, simplified separation processes, and recyclability. Therefore, it is deemed appropriate for extensive applications in wastewater treatment processes.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01474-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932310","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":"Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis","authors":"Jiangmei Pang,&nbsp;Qinzhe Yu,&nbsp;Huining Wei,&nbsp;Xiaoyun Xia,&nbsp;Zishan Lin,&nbsp;Xiandong Du,&nbsp;Chaojie Wang","doi":"10.1186/s13065-025-01499-x","DOIUrl":"10.1186/s13065-025-01499-x","url":null,"abstract":"<div><p>The density functional theory (DFT) method ωB97XD/6-311++G(2d, p) was applied to calculate and analyze the geometric structures, spectral properties, frontier molecular orbitals, and molecular electrostatic potentials of 14 novel verticillane-type diterpenoids isolated from the soft coral <i>Heteroxenia ghardaqensis</i>. Additionally, reaction index analysis was conducted using conceptual density functional theory, and the drug-likeness of these compounds was evaluated using two different pharmacokinetic prediction platforms. The results showed that the hydroxyl hydrogen, secondary amine hydrogen, carbonyl oxygen, and hydroxyl oxygen in the molecules of these compounds have relatively high reactivity. Compounds <b>5</b>, <b>8</b>, and <b>9</b> exhibit significant anti-inflammatory activity and have similar electronic delocalization distribution characteristics, showing good stability and excellent biological activity, among which compound <b>5</b> demonstrates more significant drug potential. For compounds <b>2</b>, <b>8</b>, and <b>12</b> with hepatoprotective activity, through the analysis of comprehensive pharmacokinetic parameters and molecular docking data, compound <b>12</b> is considered more suitable as a potential hepatoprotective drug.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01499-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932311","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":"Introducing the carbon footprint reduction index (CaFRI) as a software-supported tool for greener laboratories in chemical analysis","authors":"Fotouh R. Mansour,&nbsp;Paweł Mateusz Nowak","doi":"10.1186/s13065-025-01486-2","DOIUrl":"10.1186/s13065-025-01486-2","url":null,"abstract":"<div><p>Carbon Footprint Reduction Index (CaFRI) has been presented as a newly developed web tool designed to assess and enhance the sustainability of analytical methods, with a focus on estimating greenhouse gas emissions (available at bit.ly/CaFRI). While many tools exist for evaluating greenness, none specifically address the carbon footprint of laboratory procedures. CaFRI fills this gap by providing a standardized approach that predicts the effectiveness of carbon footprint reduction strategies. It assigns a numerical rating based on direct CO₂ emission factors such as energy efficiency and indirect factors like sample storage, transportation, waste management, and reagent use. By implementing CaFRI, laboratories can optimize resource use, minimize environmental hazards, ensure compliance with eco-friendly regulations, and target specific areas for improvement. Case studies using techniques such as spectrophotometry for polidocanol in ampoules, dispersive solid phase microextraction with HPLC/UV for ritonavir in human plasma, carbon quantum dots for molnupiravir in capsules, and homogenous liquid-liquid microextraction with HPLC/UV for favipiravir in human plasma demonstrated CaFRI’s applicability in evaluating the carbon footprint across diverse analytical methods and matrices. These case studies illustrated that energy consumption and CO₂ emissions are key criteria for CaFRI scores, with higher scores indicating more sustainable methods.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01486-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930119","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":"Numerical simulation of stability of diffusion depth of deterrents into cylindrical nitrocellulose composite under different conditions","authors":"Hussein Riyadh Abdul Kareem Al-Hetty,&nbsp;Abdulla A. Al-dulaimi,&nbsp;Hiba Muwafaq Saleem,&nbsp;Ehsan kianfar","doi":"10.1186/s13065-025-01495-1","DOIUrl":"10.1186/s13065-025-01495-1","url":null,"abstract":"<div><p>In this study, evaluation and prediction of diffusion depth of deterrents of Butyl-NENA and Polyethylene-glycol-di-methacrylate into the propellant and the effect of different conditions on diffusion stability, such as variations of concentration, temperature and aging with time, were performed by using COMSOL Multi-physics 4.4 to lower the laboratory costs and saving time. Diagrams indicated that diffusion of deterrents occurs to a certain depth of the propellant radius and variations of concentration in allowed ranges, does not affect the final diffusion depth significantly. Also, variations in temperature and aging with time had a little effect on the diffusion depth. Results showed that substances were used for nitrocellulose propellant coating, have excellent diffusion stability. simulation results were compared torelated experimental results and showed good agreement with them. concentration profiles of Butyl-Nena at two concentrations of 10% and 20%, measured at 70˚C for 10 h. the concentration profile at 10% is shown, and a gentle increase in concentration is observed for small to medium radii. While the 20% profile shows a faster and more significant increase in concentration, reaching high values at larger radii. These results indicate a significant effect of Butyl-Nena concentration on its concentration distribution pattern with increasing radius. the concentration profiles of deterrent polymers at two concentrations of 2% and 12%, measured at 70˚C for 10 h. the deterrent concentration at 2% gradually increases and reaches significant values, while at 12%, the concentration rapidly approaches a maximum value. These results indicate a significant effect of deterrent concentration on the concentration profiles with increasing radius.The aim of the present work was predicting the influence of various conditions such as, concentration, temperature and time on deterrents diffusion stability by COMSOL Multi-physics.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01495-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930060","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":"Utility of green chemistry for spectrofluorometric and spectrophotometric analysis of vericiguat via reaction with erythrocin B","authors":"Hesham Salem,&nbsp;Amany Abdelaziz,&nbsp;Omar Saied,&nbsp;Micheal Amir,&nbsp;Maemona M. Sadik,&nbsp;Noha Khalid,&nbsp;Nadin Mohsen,&nbsp;Dina Z. Mazen","doi":"10.1186/s13065-025-01485-3","DOIUrl":"10.1186/s13065-025-01485-3","url":null,"abstract":"<div><p>Food colorant Erythrosine B (EB) is an antiviral xanthene dye with a wide range of uses as a colorant in cosmetics and medications. Its availability, affordability, quick labeling, and high sensitivity make it an excellent choice for spectrofluorometric and spectrophotometric examination of amine-based medications. Two quick and accurate spectrophotometric and spectrofluorometric methods were developed for the estimation of vericiguat in this case. To create an ion-pair complex at pH 4 using the Britton Robinson buffer, the suggested methods relied on the interaction between the amino groups of the medication under study and the phenolic group of EB. The quenching effect of the vericigaute drug of EB at excitation/emission wavelengths of 530.0/550.0 nm. This method demonstrated a limit of detection (LOD) of 0.036 µg/mL and a limit of quantification (LOQ) of 0.110 µg/mL, showing rectilinear response in the concentration range of 0.05–0.5 µg/mL. Additionally, the absorbance of the produced ion-pair complex was evaluated using the colorimetric approach at 560 nm, displaying a linearity range of 0.5–10.0 µg/mL with LOD = 0.428 µg/mL and LOQ = 1.298 µg/mL. The greenness of the developed approaches was determined by GAPT and AGREE software for evaluating the suggested methods.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-025-01485-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908872","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}