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Evaluating DNA damage in earthworms (Eisenia fetida's): toxicological insights from carbon, gold, and silver nanoparticles using enzyme and comet assays. 评估蚯蚓(Eisenia fetida's)的DNA损伤:使用酶和彗星测定从碳、金和银纳米颗粒中获得的毒理学见解。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-11 DOI: 10.1186/s13065-025-01577-0
Ramsha Latif, Shazia Perveen, Sumaira Kanwal, Saima Nasreen, Fariha Latif, Mommna Khan, Sadaf Ahmad, Ali Irfan, Gamal A Shazly, Yousef A Bin Jardan
{"title":"Evaluating DNA damage in earthworms (Eisenia fetida's): toxicological insights from carbon, gold, and silver nanoparticles using enzyme and comet assays.","authors":"Ramsha Latif, Shazia Perveen, Sumaira Kanwal, Saima Nasreen, Fariha Latif, Mommna Khan, Sadaf Ahmad, Ali Irfan, Gamal A Shazly, Yousef A Bin Jardan","doi":"10.1186/s13065-025-01577-0","DOIUrl":"10.1186/s13065-025-01577-0","url":null,"abstract":"","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"208"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12247226/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615737","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}
引用次数: 0
Tailoring polymethylhydrosiloxane as candidate material for vitreous humour substitution: physical properties and in vitro toxicity. 裁剪聚甲基氢硅氧烷作为玻璃体幽默替代的候选材料:物理性质和体外毒性。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-11 DOI: 10.1186/s13065-025-01548-5
Diba G Auliya, Vira F Arini, Tiara Nurmadanti, Ulfa Fauziah, Soni Setiadji, Fitrilawati Fitrilawati, Risdiana Risdiana
{"title":"Tailoring polymethylhydrosiloxane as candidate material for vitreous humour substitution: physical properties and in vitro toxicity.","authors":"Diba G Auliya, Vira F Arini, Tiara Nurmadanti, Ulfa Fauziah, Soni Setiadji, Fitrilawati Fitrilawati, Risdiana Risdiana","doi":"10.1186/s13065-025-01548-5","DOIUrl":"10.1186/s13065-025-01548-5","url":null,"abstract":"<p><p>Polymethylhydrosiloxane (PMHS) has been considered to be developed as an alternative material of polydimethylsiloxane (PDMS) for vitreous humour substitution. This polymer production begins with hydrolysis of dichloromethylsilane (DCMS), as raw material, which continues through condensation polymerization. Previous research reported the synthesis of PMHS using an acid solvent with different temperature variations and indicated that low-viscosity PMHS can be produced through condensation at 15-20 °C. However, this process requires a very long polymerization time. Meanwhile, synthesis using a higher temperature of 50 °C required a catalyst. The influence of solvents, one of the important synthesis temperatures, on the synthesis process of PMHS has not been explored. Furthermore, the toxicity of this material has not been reported. In this study, PMHS with low- and medium-viscosity were synthesized from DCMS with different solvents and additional control of the condensation temperature to accelerate the polymerization. Utilizing a basic diethyl ether (DE) solvent facilitates a higher viscosity value than an acidic dichloromethane (DCM) solvent. All PMHS samples were characterized by a viscometer, refractometer, surfgauge, UV-Vis, FTIR, and NMR spectroscopy. The in vitro hen's egg chorioallantoic membrane (HET-CAM) toxicity test of PMHS was also conducted. A low-viscosity PMHS sample had a surface tension of 20 milliN/m and a refractive index of 1.3960, while medium-viscosity had 21 milliN/m and 1.3982. All samples were ~ 100% transparent, had typical functional groups of PMHS, and did not show signs of being irritant (non-toxic). Therefore, PMHS has the potential to be developed as a new material for vitreous humour substitution.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"210"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12255143/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615739","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}
引用次数: 0
4-amino-5-(trifluoromethyl)-4H-1, 2, 4-triazole-3-thiol as an effective corrosion inhibitor for low carbon steel in HCl environment: experimental and theoretical studies. 4-氨基-5-(三氟甲基)- 4h - 1,2,4 -三唑-3-硫醇作为低碳钢在盐酸环境中的有效缓蚀剂:实验和理论研究。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-10 DOI: 10.1186/s13065-025-01553-8
Zehbah Ali Mohammed Al-Ahmed, Medhat M Kamel, Mostafa A A Mahmoud, Sherin A M Ali, Ahmed Z Ibrahim, Badria M Alshehri
{"title":"4-amino-5-(trifluoromethyl)-4H-1, 2, 4-triazole-3-thiol as an effective corrosion inhibitor for low carbon steel in HCl environment: experimental and theoretical studies.","authors":"Zehbah Ali Mohammed Al-Ahmed, Medhat M Kamel, Mostafa A A Mahmoud, Sherin A M Ali, Ahmed Z Ibrahim, Badria M Alshehri","doi":"10.1186/s13065-025-01553-8","DOIUrl":"10.1186/s13065-025-01553-8","url":null,"abstract":"<p><p>The compound 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol (ATFS) was assessed for its effectiveness in preventing corrosion of low-carbon steel (LCS) in a hydrochloric acid (HCl) solution with a concentration of 0.5 mol L<sup>-1</sup>. The inhibition performance of the ATFS compound was investigated by chemical, electrochemical, and quantum studies. The surface morphology of LCS was studied by scanning electron (SEM) and atomic force (AFM) microscopes. At 298 K, the inhibitory efficiency (IE) increased from 52.27 to 89% as the inhibitor concentration increased from 50 to 300 ppm. However, at 328 K and with 300 ppm of the ATFS compound, the IE decreased to 74.51%. The Tafel plot confirmed that the ATFS compound belonged to mixed-type inhibitors. An increase in inhibitor's concentration resulted in an elevation of the activation energy of the corrosion process, indicating that the ATFS was physically adsorbed at the LCS surface. The adsorption followed the Langmuir's isotherm. The ATFS decreased the capacitance of the double layer (C<sub>dl</sub>) and increased the charge transfer resistance (R<sub>ct</sub>). The AFM results indicated that the average roughness of LCS in the HCl solution was 7.58 nm, which reduced to 4.79 nm in the presence of 300 ppm of the ATFS compound. The high IE of the ATFS inhibitor was verified by the quantum parameters that derived from the density functional theory (DFT). The low hardness value of ATFS compound (η = 0.095) suggested its high adsorbability onto the steel surface, however, the high global softness (σ = 10.482) indicated its strong capability as an inhibitor. Monte Carlo (MC) simulations demonstrated that the adsorption energy of ATFS at the LCS surface is significantly negative (- 287.12 kJ mol<sup>-1</sup>), indicating a strong interaction between the AFTS and LCS.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"205"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12243178/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144607053","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}
引用次数: 0
Synthesis, characterization, computational and dyeing behavior of Cu(II) and Zn(II) metal complexes derived from azo-Schiff bases containing phenol derivatives. 含苯酚衍生物偶氮席夫碱衍生的Cu(II)和Zn(II)金属配合物的合成、表征、计算和染色行为。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-10 DOI: 10.1186/s13065-025-01571-6
Hemmat A Elbadawy, Ali Eldissouky, Morsy Ahmed El-Apasery, Doaa S Elsayed, Entesar A Alaswad
{"title":"Synthesis, characterization, computational and dyeing behavior of Cu(II) and Zn(II) metal complexes derived from azo-Schiff bases containing phenol derivatives.","authors":"Hemmat A Elbadawy, Ali Eldissouky, Morsy Ahmed El-Apasery, Doaa S Elsayed, Entesar A Alaswad","doi":"10.1186/s13065-025-01571-6","DOIUrl":"10.1186/s13065-025-01571-6","url":null,"abstract":"","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"207"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12243252/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144607055","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}
引用次数: 0
Sustainable analysis of COVID-19 Co-packaged paxlovid: exploring advanced sampling techniques and multivariate processing tools. COVID-19共包装paxlovid的可持续分析:探索先进的采样技术和多变量处理工具。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-10 DOI: 10.1186/s13065-025-01567-2
Shymaa S Soliman, Nisreen F Abo- Talib, Mohamed R Elghobashy, Mona A Abdel Rahman
{"title":"Sustainable analysis of COVID-19 Co-packaged paxlovid: exploring advanced sampling techniques and multivariate processing tools.","authors":"Shymaa S Soliman, Nisreen F Abo- Talib, Mohamed R Elghobashy, Mona A Abdel Rahman","doi":"10.1186/s13065-025-01567-2","DOIUrl":"10.1186/s13065-025-01567-2","url":null,"abstract":"<p><p>The drawbacks of random sampling not only hinder the development of more reliable and efficient methods but also weaken their accuracy, predictive abilities, and validity across several domains. During the current study, a pioneering statistical technique namely, Latin Hypercube Sampling (LHS) was integrated with different multivariate chemometric models namely; Partial Least Squares (PLS), Genetic Algorithm‑Partial Least Squares (GA-PLS), Artificial Neural Networks (ANN), and Multivariate Curve Resolution‑Alternating Least Squares (MCR-ALS). This integration aimed to achieve full data coverage and thereby enhance the predictive powers of these models. Being of clinical significance, Paxlovid<sup>®</sup>, a newly co-packaged antiCOVID-19 drug containing ritonavir (RNV)-boosted nirmatrelvir (NMV), was utilized as a study subject to demonstrate the powerful potentials of LHS in enhancing models' robustness and predictive accuracy. The LHS technique was able to provide well-interpreted and informative samples by capturing essential variabilities across the input space without any increase in sample numbers. It was compared and outperformed the random sampling Monte Carlo technique. A comprehensive comparison between the developed models was held where the RMSEP was relatively reduced by 14.1%, 8.9%, 53.1%, and 34.6% for RNV and NMV, respectively using the ANN and MCR-ALS models. Various preprocessing techniques were employed to improve signal quality for PLS construction, yielding superior results (RMSEC of 0.19 for both RNV and NMV) compared to the original, unprocessed spectral data (RMSEC of 0.21 for both RNV and NMV). The Principal Component Analysis score plot was constructed, confirming the consistency of the dataset and the absence of systematic errors, enhancing confidence in the models' robustness. A new hybrid variable selection strategy (GA-ICOMP-PLS) was developed to enhance the robustness and parsimony of the GA-PLS model. Prediction error values of 0.15 and 0.14 were successfully achieved for RNV and NMV, respectively, indicating strong predictive power and generalization. Consistent with sustainability and eco-friendly goals, the current study pioneers the usage of green-blue-white alternatives to conventional analytical methods. A comprehensive assessment was conducted using the \"Sample Preparation Metric of Sustainability\", the \"Analytical Greenness metric for Sample Preparation\" and the \"Analytical Greenness metric\" alongside two solvent sustainability evaluation tools. These evaluations yielded promising results, with green quadrant classification and high scores of 5.89, 0.67, and 0.82 for each metric, respectively, as well as satisfactory t- and F-test values. Moreover, the models achieved outstanding results on the RGB12 metric and Blueness Applicability Grade Index, scoring 96.8% and 82.5, respectively, highlighting their broad applicability, high efficiency, and alignment with eco-friendly analytical practices.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"206"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12243336/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144607054","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}
引用次数: 0
Synthesis, reactions, antitumor and antimicrobial activity of new 5,6-dihydropyrrolo[2,1-a]isoquinoline chalcones. 新型5,6-二氢吡咯[2,1-a]异喹啉查尔酮的合成、反应、抗肿瘤及抗菌活性
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-08 DOI: 10.1186/s13065-025-01557-4
Mohamed A Mohamed Teleb, Monica G Kamel, Madonna S Mikhail, Hamdi M Hassaneen, Ayman W Erian, Mirna T Helmy
{"title":"Synthesis, reactions, antitumor and antimicrobial activity of new 5,6-dihydropyrrolo[2,1-a]isoquinoline chalcones.","authors":"Mohamed A Mohamed Teleb, Monica G Kamel, Madonna S Mikhail, Hamdi M Hassaneen, Ayman W Erian, Mirna T Helmy","doi":"10.1186/s13065-025-01557-4","DOIUrl":"10.1186/s13065-025-01557-4","url":null,"abstract":"<p><p>Stirring of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetonitrile 1 with thiophene-2-carbaldehyde 2 in absolute ethanol in the presence of hydrochloric acid yielded 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-3-(thiophen-2-yl)acrylonitrile hydrochloride 3. Refluxing of arylidene 3 with α-ketohydrazonoyl halides 4-7 in the presence of triethylamine in chloroform afforded dihydropyrrolo[2,1-a]isoquinolines 11-14. Claisen-Schmidt condensation of 11 with aryl aldehydes 15a-f or pyrazole aldehydes 17a-d in ethanol in the presence of sodium hydroxide solution produced chalcones 16a-f and 18a-d. Refluxing of chalcone 16f with hydrazine hydrate in ethanol afforded pyrazoline 19 which gave N-phenylcarbothioamide derivative 20 on stirring with phenyl isothiocyanate in dry ether. Also, refluxing of 19 with acetic anhydride or formic acid afforded acetyl-pyrazoline derivative 21 or formyl-pyrazoline derivative 22, respectively. Antitumor activity for some new synthesized compounds showed that compounds 16b and 16d had anticancer activities. Antimicrobial activities for the newly synthesized compounds revealed the most potent compounds 16c, 18b and 18d against E. coli, compounds 16b, 18b and 18d against B. mycoides, and compounds 16b, 16c and 18b against C. albicans. Moreover, compound 18b had the lowest MIC values against E. coli and B. mycoides, with MIC values of 40 and 60 µg/ml, respectively.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"204"},"PeriodicalIF":4.3,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12239273/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590101","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}
引用次数: 0
A novel one-pot microwave assisted green synthesis of pyridinyl-1,3,5-triazine-2,4-diamine hybrids as potent antimicrobial agents. 新型一锅微波辅助绿色合成吡啶基-1,3,5-三嗪-2,4-二胺杂合物的高效抗菌药物。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-04 DOI: 10.1186/s13065-025-01481-7
Omniya Sayed Zaky, Mohamed Hisham, Mohamed Abd-Elmonem, Ramadan Yahia, Laila Abdulmohsen Jaragh-Alhadad, Ramadan Ahmed Mekheimer, Gamal El-Din A Abuo-Rahma, Moustafa Sherief Moustafa, Manal Makboul Ebied, Kamal Usef Sadek
{"title":"A novel one-pot microwave assisted green synthesis of pyridinyl-1,3,5-triazine-2,4-diamine hybrids as potent antimicrobial agents.","authors":"Omniya Sayed Zaky, Mohamed Hisham, Mohamed Abd-Elmonem, Ramadan Yahia, Laila Abdulmohsen Jaragh-Alhadad, Ramadan Ahmed Mekheimer, Gamal El-Din A Abuo-Rahma, Moustafa Sherief Moustafa, Manal Makboul Ebied, Kamal Usef Sadek","doi":"10.1186/s13065-025-01481-7","DOIUrl":"10.1186/s13065-025-01481-7","url":null,"abstract":"<p><p>A novel, green, and efficient microwave-assisted synthesis of pyridinyl-1,3,5-triazine-2,4-diamine hybrids was developed using a one-step, multi-component reaction involving 2-aminopyridine, cyanamide, and aromatic aldehydes/ketones or cyclic ketones under neat reaction conditions. This method offers a simple, high-yield, and environmentally friendly approach with excellent atom economy. In contrast to traditional, more hazardous methods, this process significantly reduces reaction time and complexity. In vitro antimicrobial evaluation revealed that most synthesized compounds exhibited no significant activity against Staphylococcus aureus, Escherichia coli, and Klebsiella pneumoniae, except compound 7b, which showed efficacy against Klebsiella pneumoniae (MIC = 100 µg/mL). Notably, compounds 6a, 6 g, 7b, and 8 displayed antibacterial activity against Proteus mirabilis, and compounds 6c, 7b, and 7c showed antifungal activity against Candida albicans. Docking simulations demonstrated favorable interactions of compounds 6a and 6 g with the urease enzyme, suggesting their potential as bacterial urease inhibitors. Molecular dynamics simulations of the 6 g-urease complex over 25 ns demonstrated stable ligand binding, minimal structural perturbations, and strong interactions with key active site residues, confirming the complex's stability and integrity. ADMET analysis confirmed favorable drug-like properties, including high gastrointestinal absorption and skin permeability, with some compounds displaying central nervous system activity. The Structure-Activity Relationship (SAR) analysis indicated that both triazine and pyridine moieties are critical for enhancing antibacterial properties, particularly through improved binding with the urease enzyme, with hydrophobic substituents and cyclohexyl groups further optimizing antimicrobial efficacy.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"200"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12231629/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564142","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}
引用次数: 0
Modification of a flexoelectric perovskite type LaMnO3 with APg-C3N4 for the removal of organic micropollutants: a synergy between tribo-catalysis and photo-illumination. APg-C3N4改性柔性钙钛矿型LaMnO3去除有机微污染物:摩擦催化和光照明的协同作用。
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-04 DOI: 10.1186/s13065-025-01578-z
Ajibola Abiodun Bayode, Andrea Osti, Antonella Glisenti
{"title":"Modification of a flexoelectric perovskite type LaMnO<sub>3</sub> with APg-C<sub>3</sub>N<sub>4</sub> for the removal of organic micropollutants: a synergy between tribo-catalysis and photo-illumination.","authors":"Ajibola Abiodun Bayode, Andrea Osti, Antonella Glisenti","doi":"10.1186/s13065-025-01578-z","DOIUrl":"10.1186/s13065-025-01578-z","url":null,"abstract":"","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"203"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12228162/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564261","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}
引用次数: 0
D-optimal candexch algorithm-enhanced machine learning UV-spectrophotometry for five-analyte determination in novel anti-glaucoma formulations and ocular fluids: four-color sustainability framework with NQS assessment and UN-SDG integration. 新型抗青光眼制剂和眼液中五种分析物的D-optimal candexch算法增强机器学习紫外分光光度法测定:具有NQS评估和联合国可持续发展目标整合的四色可持续性框架
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-04 DOI: 10.1186/s13065-025-01572-5
Omkulthom Al Kamaly, Lateefa A Al-Khateeb, Michael K Halim, Noha S Katamesh, Galal Magdy, Ahmed Emad F Abbas
{"title":"D-optimal candexch algorithm-enhanced machine learning UV-spectrophotometry for five-analyte determination in novel anti-glaucoma formulations and ocular fluids: four-color sustainability framework with NQS assessment and UN-SDG integration.","authors":"Omkulthom Al Kamaly, Lateefa A Al-Khateeb, Michael K Halim, Noha S Katamesh, Galal Magdy, Ahmed Emad F Abbas","doi":"10.1186/s13065-025-01572-5","DOIUrl":"10.1186/s13065-025-01572-5","url":null,"abstract":"<p><p>The novel anti-glaucoma ophthalmic preparation containing latanoprost, netarsudil, and benzalkonium chloride has posed a significant challenge due to its complexity and the lack of environmentally sustainable quantification methods, with only a single published method available for its quantification that lacks environmental consideration. This study aims to address this crucial gap by presenting a novel and sustainable approach using machine learning-enhanced UV-spectrophotometric chemometric models for the concurrent quantification of latanoprost, netarsudil, benzalkonium chloride, and two related compounds in ophthalmic preparations and aqueous humour. A strategic multi-level, multi-factor experimental design creates a 25-mixture calibration set for four models (PLS, GA-PLS, PCR, and MCR-ALS). The key novelty was using the D-optimal design generated by MATLAB's candexch algorithm to construct a robust validation set, overcoming random data splitting limitations in machine learning chemometric methods and ensuring unbiased evaluation across concentrations. The optimized MCR-ALS model outperforms in predictive ability, with recovery percentages of 98-102%, low root mean square errors of calibration and prediction, favorable bias-corrected mean square error of prediction, relative root mean square error within acceptable limits, and adequate limits of detection for pharmaceutical analysis. The Greenness Index Spider Charts and the Green Solvents Selection Tool were applied to replace hazardous solvents. A total of seven advanced evaluation tools were employed to assess the method's greenness, blueness, violetness, and whiteness, highlighting its eco-friendly profile, practical relevance, and innovation potential. Additionally, the method's environmental and societal benefits were further validated using the Need, Quality, Sustainability (NQS) index. Overall, this machine learning-based framework contributes meaningfully to ten United Nations Sustainable Development Goals (UN-SDGs), underscoring its value for future-oriented pharmaceutical research.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"198"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12232207/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564259","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}
引用次数: 0
Virtual screening, optimization design, and synthesis analysis of novel benzofuran derivatives as pan-genotypic HCV NS5B polymerase inhibitors using molecular modeling. 基于分子模型的新型苯并呋喃衍生物泛基因型HCV NS5B聚合酶抑制剂的虚拟筛选、优化设计和合成分析
IF 4.3 2区 化学
BMC Chemistry Pub Date : 2025-07-04 DOI: 10.1186/s13065-025-01575-2
Di Han, Yiwei Xue, Fang Zhao, Fengxiang Liu, Hongcheng Xia, Jiarui Lu, Meiting Wang, Taigang Liu, Shaoli Cui, Junqiang Zhao, Zongya Zhao, Qinghe Gao, Wei Cui, Yongtao Xu
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