BMC Chemistry最新文献_第2页

Molecular structures and in Silico molecular docking of new pyrazine-based heterocycles as antibacterial agents. 新型吡嗪类杂环抗菌剂的分子结构及硅基分子对接。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-11 DOI: 10.1186/s13065-025-01535-w

Mohamed R Elmorsy, Sara H Yousef, Ehab Abdel-Latif, Safa A Badawy

{"title":"Molecular structures and in Silico molecular docking of new pyrazine-based heterocycles as antibacterial agents.","authors":"Mohamed R Elmorsy, Sara H Yousef, Ehab Abdel-Latif, Safa A Badawy","doi":"10.1186/s13065-025-01535-w","DOIUrl":"10.1186/s13065-025-01535-w","url":null,"abstract":"Compound 2-(2-cyanoacetamido)pyrazine (3) serves as a key precursor for synthesizing various new pyrazine-linked heterocycles, including pyridine, thiazole, pyrazole, chromene, and pyrazolotriazine derivatives. Pyrazine-pyridone analogues 5a-d were obtained by reacting compound 3 with substituted 2-(arylidene)malononitriles (4a-d). Substituted pyrazine-thiazoles (8 and 9) were synthesized by condensation with phenyl isothiocyanate, followed by cyclization using ethyl bromoacetate or chloroacetone. Pyrazine-chromenes (14, 15) and pyrazine-naphthoxazines (16, 17) were prepared by reacting salicylaldehyde and naphthol derivatives. Additionally, pyrazine-pyrazolotriazines 19a and 19b were formed by coupling diazotized aminopyrazoles (18a and 18b). The structures of the synthesized compounds were confirmed using IR, 1HNMR, and 13C NMR spectroscopy. Antibacterial activity was evaluated against gram-positive (S. aureus and B. subtilis) and gram-negative (E. coli and K. pneumoniae) bacteria. Notably, compound 5c exhibited strong activity against E. coli (15 mm), and 5d showed potent inhibition against S. aureus (18 mm), comparable to the reference antibiotic gentamicin. Molecular docking studies revealed that pyrazine-pyridone derivative 5d displayed the highest binding affinity (S = -7.4519 kcal/mol, RMSD = 1.2498), attributed to two key interactions: one hydrogen-donor and one π-hydrogen bond with the bacterial target (PDB: 4DUH). These in silico findings suggest that 5d can effectively bind to a critical bacterial enzyme, reinforcing its potential as a promising antibacterial agent. Moreover, the Swiss ADME study provides an in-depth analysis of the drug-like properties and pharmacokinetic attributes of these compounds, further supporting their potential for drug development. Overall, compound 5d was the most promising candidate for further antibacterial drug design and optimization.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"164"},"PeriodicalIF":4.3,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12153137/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144273890","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

Adsorption and thermodynamic studies of the corrosion Inhibition effect of Desmodium adscendens (Swartz) extract on carbon steel in 2 M HCl. 在2m HCl中对碳钢缓蚀效果的吸附和热力学研究。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-09 DOI: 10.1186/s13065-025-01541-y

Awwal Abdullahi Adamu, Ogunkemi Risikat Agbeke Iyun, James Dama Habila

{"title":"Adsorption and thermodynamic studies of the corrosion Inhibition effect of Desmodium adscendens (Swartz) extract on carbon steel in 2 M HCl.","authors":"Awwal Abdullahi Adamu, Ogunkemi Risikat Agbeke Iyun, James Dama Habila","doi":"10.1186/s13065-025-01541-y","DOIUrl":"10.1186/s13065-025-01541-y","url":null,"abstract":"This study examined the thermodynamic parameters and adsorption mechanism of Desmodium adscendens (Swartz) extract (DAPE) as a corrosion inhibitor for carbon steel in 2.0 M HCl. DAPE's chemical structure was analyzed using FT-IR spectroscopy, while the inhibition efficiency and corrosion rate were determined via gravimetric analysis. Thermodynamic parameters such as activation energy, enthalpy, and entropy changes were calculated using relevant equations. Adsorption isotherms were used to assess Gibbs free energy change. DAPE, according to the FT-IR spectra contained O-H, C = O, C = C, and C-O functional groups, typical of organic corrosion inhibitors. Higher concentrations of DAPE resulted in an increase in activation energy (from 45.36 to 65.26 kJmol- 1) and enthalpy of activation (from 42.61 to 62.51 kJmol- 1), along with a decrease in entropy of activation (from - 0.163 to -0.114 kJmol- 1), indicating the formation of a film barrier through physisorption on the metal surface. Spontaneous adsorption of DAPE was validated by negative ∆Gads values (-19.52 to -20.41 kJmol- 1), and negative ∆Hads (-12.55 kJmol- 1) revealing an exothermic process. The Langmuir isotherm was the most suitable model, with high R2 values (0.9982 to 0.9995) and an equilibrium constant of absorption (Kads) of 32.57 Lg- 1 indicating monolayer adsorption. In addition, DAPE achieved an inhibition efficiency of 87.61%, which demonstrated its promise as a potent and cost effective corrosion inhibitor for carbon steel in acidic environments.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"163"},"PeriodicalIF":4.3,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12147248/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144256995","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

Catechol-substituted siderophore colistin exhibits superior antimicrobial activity than its unmodified polypeptide counterpart. 儿茶酚取代的铁载体粘菌素比其未修饰的多肽对应物具有更好的抗菌活性。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-09 DOI: 10.1186/s13065-025-01538-7

Sara Bescós-Ramo, Enrique Gámez, María Del Mar Encabo-Berzosa, Milagros Piñol, Luis Oriol, Manuel Arruebo

{"title":"Catechol-substituted siderophore colistin exhibits superior antimicrobial activity than its unmodified polypeptide counterpart.","authors":"Sara Bescós-Ramo, Enrique Gámez, María Del Mar Encabo-Berzosa, Milagros Piñol, Luis Oriol, Manuel Arruebo","doi":"10.1186/s13065-025-01538-7","DOIUrl":"10.1186/s13065-025-01538-7","url":null,"abstract":"Catechol moieties have been covalently coupled to the last-resort polypeptide antibiotic colistin via esterification and amidation reactions, inspired by the superior antimicrobial action of cefiderocol, i.e., a catechol-substituted siderophore cephalosporin. Among the tested strategies, the incorporation of the catechol motif by amidation reduces by 50% the minimum concentration to inhibit the growth of a clinical strain of uropathogenic Escherichia coli (E. coli) in its planktonic form. Its minimum bactericidal concentration is reduced by 25% after chemical modification. The tested modified antibiotic did not show cytotoxicity against human fibroblasts and keratinocytes at bactericidal doses. Additionally, due to the potential nephrotoxicity of colistin, the cytotoxicity of this catechol-substituted siderophore colistin was evaluated in a 3D model of human renal organoids showing no cytotoxicity at the doses tested. The chemical incorporation of catechol groups to existing antibiotics can reduce the doses to exert a fast antimicrobial action reducing the chances to develop antibiotic resistance.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"162"},"PeriodicalIF":4.3,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12147325/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144256996","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

Novel benzimidazole-1, 3, 4-thiadiazole derivatives as casein kinase-2 inhibitors: synthesis, in vitro and in silico investigations. 新型苯并咪唑- 1,3,4 -噻二唑衍生物酪蛋白激酶-2抑制剂：合成、体外和硅研究。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-09 DOI: 10.1186/s13065-025-01532-z

N Senthilkumar, S Sarveswari, Prafulla Choudhari, Somdatta Chaudhari, Imadul Islam, Yasinalli Tamboli, V Vijayakumar

{"title":"Novel benzimidazole-1, 3, 4-thiadiazole derivatives as casein kinase-2 inhibitors: synthesis, in vitro and in silico investigations.","authors":"N Senthilkumar, S Sarveswari, Prafulla Choudhari, Somdatta Chaudhari, Imadul Islam, Yasinalli Tamboli, V Vijayakumar","doi":"10.1186/s13065-025-01532-z","DOIUrl":"10.1186/s13065-025-01532-z","url":null,"abstract":"A new set of benzimidazole-thiadiazole derivatives has been designed and synthesized using 2-(chloromethyl)-1H-benzo[d]imidazole (1). Compounds 4a-m were achieved by amide bond formation using acid chlorides and pyridine in 1, 2-dichloroethane. The newly synthesized compounds were characterized and subjected to cytotoxicity studies against HeLa cells. Compounds 4c, 4 d, and 4e exhibited good inhibitory activity with IC50 values of 15, 25, and 25 µM, respectively. Molecular docking studies were performed to elucidate the binding interactions of compounds 4c and 4e with human Casein kinase-2 (CK2). Compound 4c exhibited maximum cytotoxicity against HeLa cells with the lowest binding energy values of -8.61 kcal/mol towards CK2. Compound 4c underwent molecular dynamics (MD) simulations to assess their stability and interactions within the active site. Density functional theory (DFT) calculations also provided insights into the synthesised compounds' electronic structure, reactivity, and charge distribution.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"161"},"PeriodicalIF":4.3,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12147251/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144256997","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

The role of choline-based ionic liquids in modulating the thermophysical properties of d-fructose solutions. 胆碱离子液体在调节d-果糖溶液热物理性质中的作用。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-05 DOI: 10.1186/s13065-025-01491-5

Sara Dorosti, Hemayat Shekaari, Mohammad Bagheri, Fariba Ghaffari, Masumeh Mokhtarpour

{"title":"The role of choline-based ionic liquids in modulating the thermophysical properties of d-fructose solutions.","authors":"Sara Dorosti, Hemayat Shekaari, Mohammad Bagheri, Fariba Ghaffari, Masumeh Mokhtarpour","doi":"10.1186/s13065-025-01491-5","DOIUrl":"10.1186/s13065-025-01491-5","url":null,"abstract":"In order to better understand how choline-based ionic liquids can improve the process of converting sugar to bioethanol, our study examined how d-fructose interacted with aqueous solutions of choline salicylate ([Ch][Sal]), choline formate ([Ch][For]), and choline acetate ([Ch][Ace]). A series of measurements including density, speed of sound, viscosity, and electrical conductivity were performed across varying temperatures and concentrations to assess the physicochemical performance of d-fructose in the studied solutions. The obtained properties including apparent molar volume (Vφ), apparent molar isentropic compressibility (κφ), viscosity B-coefficients, and molar conductivity (Λ) were analyzed to gain insights into the nature of intermolecular interactions. The calculated standard partial molar volume (Vφ0) of d-fructose indicated enhanced interactions between d-fructose and the ionic liquids. Hepler's constant values pointed to a structure-making tendency of d-fructose, particularly in aqueous [Ch][Sal] solutions. To further probe these interactions, DFT-COSMO calculation was employed, revealing that [Ch][Sal] exhibits preferentially the most energetically favorable interactions. Additionally, values of apparent specific volume (ASV) and apparent specific isentropic compressibility (ASIC) suggested that the ILs have a negligible influence on the inherent physical characteristics of d-fructose. As the temprature increased, the hydration number of d-fructose decreased, which can be due to the weakening of hydrogen bonding with water. These results highlight [Ch][Sal] ionic liquid as a promising medium for potentially promoting sugar-to-bioethanol conversion.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"160"},"PeriodicalIF":4.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12142968/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232881","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

Data-driven discovery of chemical signatures for developing new inhibitors against human influenza viruses. 数据驱动的化学特征发现，用于开发新的人类流感病毒抑制剂。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-05 DOI: 10.1186/s13065-025-01540-z

Levon Kharatyan, Smbat Gevorgyan, Hamlet Khachatryan, Anastasiya Shavina, Astghik Hakobyan, Mher Matevosyan, Hovakim Zakaryan

{"title":"Data-driven discovery of chemical signatures for developing new inhibitors against human influenza viruses.","authors":"Levon Kharatyan, Smbat Gevorgyan, Hamlet Khachatryan, Anastasiya Shavina, Astghik Hakobyan, Mher Matevosyan, Hovakim Zakaryan","doi":"10.1186/s13065-025-01540-z","DOIUrl":"10.1186/s13065-025-01540-z","url":null,"abstract":"This study presents cheminformatics analysis of the antiviral chemical space targeting human influenza A and B viruses. By curating 407,366 small molecules from ChEMBL and PubChem, we evaluated physicochemical properties, structural motifs, and activity trends across phenotypic and target-based assays. We found that 90.6% of evaluated molecules met Lipinski's Rule of Five, with active compounds exhibiting higher topological polar surface area and hydrogen bond donor groups. Target-specific analyses revealed distinct profiles for neuraminidase (NA) and hemagglutinin (HA) inhibitors, including larger molecular weights and increased rotatable bonds. Structural characterization identified cyclohexene, dihydropyran, and pyrimidine rings as prevalent in highly active molecules, while phthalimide motifs correlated with inactivity. Clustering of phenotypic assay data highlighted four promising and unique antiviral candidates, with unexplored chemical space. We also identified five multi-target scaffolds, including the curcumin-like scaffold, demonstrating dual inhibitory potential against two viral proteins. Molecular docking experiments on molecules within one of these multi-target scaffolds indicated their potential as initial hit candidates. Combined RMSD, PDF and DCCM analyses across molecular dynamics simulations elucidated the binding behaviour of five curcumin-like candidates. Two ligands remained as stable as the reference antivirals, one showed target-specific loss of affinity, and two dissociated rapidly, indicating that the stable pair should be prioritised for subsequent in vitro validation. Overall, the findings of this study can aid computer-aided drug design efforts, contributing to the development of novel antiviral agents against human influenza viruses.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"159"},"PeriodicalIF":4.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12139104/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232880","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

Solubility of 5-nitroisophthalic acid in pseudo-binary mixtures containing water and betaine-based deep eutectic solvents: effect of benzene ring substituents in the benzene carboxylic acid-based compounds on their solubility values. 5-硝基间苯二甲酸在含有水和甜菜碱的深度共晶溶剂的伪二元混合物中的溶解度：苯羧酸基化合物中苯环取代基对其溶解度值的影响

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-03 DOI: 10.1186/s13065-025-01533-y

Parisa Jafari, Mohammad Barzegar-Jalali, Salar Hemmati, Abolghasem Jouyban

{"title":"Solubility of 5-nitroisophthalic acid in pseudo-binary mixtures containing water and betaine-based deep eutectic solvents: effect of benzene ring substituents in the benzene carboxylic acid-based compounds on their solubility values.","authors":"Parisa Jafari, Mohammad Barzegar-Jalali, Salar Hemmati, Abolghasem Jouyban","doi":"10.1186/s13065-025-01533-y","DOIUrl":"10.1186/s13065-025-01533-y","url":null,"abstract":"This work aimed to report the equilibrium solubility of 5-nitroisophthalic acid (5-NIPA) in solvent mixtures of betaine/propylene glycol (Bet/PG) deep eutectic solvent (DES) (1:5 molar ratio) + water, betaine/ethylene glycol (Bet/EG) DES (1:3 molar ratio) + water, betaine/glycerol (Bet/Gly) DES (1:3 molar ratio) at 293.15 K to 313.15 K. At the same temperature and mass fraction of DESs, the mole fraction solubility of 5-NIPA was greater in Bet/PG DES + water than the other systems which explained in terms of solute-solvent interactions by comparing Hansen solubility parameters of 5-NIPA and DESs or water. The effect of benzene ring substituents in the benzene carboxylic acid-based compounds including salicylic acid, 5-aminosalyciclic acid, isophthalic acid and 5-NIPA were examined by comparing each solubility data in the same Bet-based DESs + water mixtures. The outcomes revealed that salicylic acid with one hydroxyl functional group placed in the meta position relative to the carboxylic acid functional group on the benzene ring had the highest solubility in compared with the other compounds. In addition, the solubility of 5-NIPA was mathematically modelled by commonly used cosolvency models achieving average relative deviations lower than 25.7%. Finally, an endothermic process with an enthalpy as a main contributor of the Gibbs energy in the mixtures was determined via thermodynamic analysis of 5-NIPA dissolution process according to the modified van't Hoff equation.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"157"},"PeriodicalIF":4.3,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12131636/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144214562","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

Ultrasound-assisted extraction, enrichment, and hypolipidemic potential of triterpenes from Grifola frondosa mycelia. 灰树花菌丝体中三萜的超声辅助提取、富集及降血脂潜能研究。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-03 DOI: 10.1186/s13065-025-01514-1

Chenmeng Wan, Zijian Tong, Jialing Yang, Ruxin Tao, Ziteng Zhao, Mukaddas Sai, Xinyu Meng, Ke'er Xiao, Qiaoyu Wang, Hongxia Ma, Linna Du

{"title":"Ultrasound-assisted extraction, enrichment, and hypolipidemic potential of triterpenes from Grifola frondosa mycelia.","authors":"Chenmeng Wan, Zijian Tong, Jialing Yang, Ruxin Tao, Ziteng Zhao, Mukaddas Sai, Xinyu Meng, Ke'er Xiao, Qiaoyu Wang, Hongxia Ma, Linna Du","doi":"10.1186/s13065-025-01514-1","DOIUrl":"10.1186/s13065-025-01514-1","url":null,"abstract":"Triterpenes (GFTs) are the main secondary metabolites of Grifola frondosa, which is a famous porous fungus with multiple biological actions. To enhance the yield of GFTs, the parameters for ultrasound-assisted extraction (UAE) of GFTs were first optimized. As a result, the highest amount of GFTs (25.44 mg/g) was achieved under the optimized parameters (ultrasound time, 55.4 min; ultrasonic power, 135 W; temperature, 40 ℃; ethanol concentration, 90.4%; solid-liquid ratio, 1:45 g·mL-1). Then, different comparative analyses, including extraction kinetics and scanning electron microscopy detection, were carried out between UAE and traditional maceration extraction, and the data suggest that ultrasound treatment is beneficial for the dissolution of target products from the mycelia. Furthermore, AB-8 resins followed by silica gel column chromatography were employed to purify the GFTs, and three purified fractions (Fr1, Fr2, and Fr3) were acquired. A total of 4, 12, and 15 triterpenoids were identified in Fr1, Fr2, and Fr3, respectively, using ultra-performance liquid chromatography and tandem mass spectrometry. Additionally, the three purified fractions, especially Fr2, exhibited remarkable hypolipidemic activities in vitro. In conclusion, the triterpenes with hypolipidemic potential were purified from G. frondosa, and these findings would be beneficial for promoting the utilization of these triterpenes.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"158"},"PeriodicalIF":4.3,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12131554/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144214563","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

An eco-friendly chemometrics assisted UV spectrophotometric method for simultaneous determination of sofosbuvir, simeprevir and ledipasvir in pharmaceuticals. 化学计量学辅助紫外分光光度法同时测定药物中索非布韦、西莫普韦和来地帕韦的含量。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-06-02 DOI: 10.1186/s13065-025-01528-9

Adil Alshehri, Ali Alqahtani, Abdulrhman Alsayari, Ahmed A Almrasy

{"title":"An eco-friendly chemometrics assisted UV spectrophotometric method for simultaneous determination of sofosbuvir, simeprevir and ledipasvir in pharmaceuticals.","authors":"Adil Alshehri, Ali Alqahtani, Abdulrhman Alsayari, Ahmed A Almrasy","doi":"10.1186/s13065-025-01528-9","DOIUrl":"10.1186/s13065-025-01528-9","url":null,"abstract":"This study develops and validates an eco-friendly ultraviolet (UV)-spectrophotometric method employing augmented least squares chemometric models for the simultaneous determination of three hepatitis C antiviral drugs-sofosbuvir, simeprevir, and ledipasvir. Two multivariate approaches were compared: Concentration Residual Augmented Classical Least Squares (CRACLS) and Spectral Residual Augmented Classical Least Squares (SRACLS). The experimental design utilized a 5-level partial factorial design for calibration (25 samples) and a central composite design for validation (20 samples). SRACLS models demonstrated superior analytical performance with lower detection limits (0.5171, 0.5175, 0.2950 μg/mL), higher precision (relative bias corrected mean square error of prediction, RBCMSEP: 0.1481-0.2509%), and better predictive capability (relative root mean square error of prediction, RRMSEP: 1.0285%, 1.2668%, 1.8933%) compared to CRACLS models (RRMSEP: 3.0655%, 1.9264%, 2.7201%). The SRACLS models also exhibited lower complexity with fewer principal components (3, 2, and 3) versus CRACLS iterations (4, 4, and 6). Application to commercial pharmaceuticals yielded excellent recoveries (99.70-100.39%) with no statistically significant difference from reference high-performance liquid chromatography (HPLC) methods. Greenness assessment confirmed the method's environmental advantages with superior scores in multiple sustainability metrics (Analytical GREEnness metric, AGREE: 0.75; Modified Green Analytical Procedure Index, MOGAPI: 78; RGB12 whiteness score: 94.2) compared to conventional chromatographic techniques (AGREE: 0.63-0.65, MOGAPI: 66-72, RGB12: 76.9-83.3). These findings establish the proposed method as a rapid, sensitive, and eco-friendly alternative for routine quality control of these critical hepatitis C drugs.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"156"},"PeriodicalIF":4.3,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12128377/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144207274","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

Hydroxide-rich polypropylene hybrid microparticles for the removal of reactive yellow 145 from aqueous solutions: equilibrium, kinetic and thermodynamic studies. 用于从水溶液中去除活性黄145的富羟基聚丙烯杂化微粒：平衡、动力学和热力学研究。

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-05-30 DOI: 10.1186/s13065-025-01517-y

Ahmed Bakry, Salwa M Elmesallamy

{"title":"Hydroxide-rich polypropylene hybrid microparticles for the removal of reactive yellow 145 from aqueous solutions: equilibrium, kinetic and thermodynamic studies.","authors":"Ahmed Bakry, Salwa M Elmesallamy","doi":"10.1186/s13065-025-01517-y","DOIUrl":"10.1186/s13065-025-01517-y","url":null,"abstract":"Cleaning wastewater from harmful dyes is mandatory to keep the safety of humans and other lives forms. In this study, hybrid polypropylene/metal hydroxide microparticles were presented for the removal of reactive yellow 145 (RY145) from aqueous solutions. The chemical structure and morphological features of the adsorbent were studied by Fourier transform infrared (FT-IR), energy dispersive X-ray spectroscopy (EDS) and scanning electron microscopy (SEM). To achieve high adsorption efficiency, the adsorption process was optimized using different adsorbent doses, pH of the medium, time intervals and temperature. Kinetic and isotherm models were utilized to analyze the adsorption data. The pseudo-second order and Langmuir models showed the best fit for the adsorption process. A maximum adsorption capacity of 39.62 mg g-1 was attained at 25 °C and neutral pH. The thermodynamic parameters of the adsorption process were estimated. The adsorption process increased by increasing temperature revealing that the adsorption is endothermic (∆ H = 25.52 kJ mol-1 K-1) but random (∆S = 90.61 J mol-1 K-1) and feasible (∆G = - 1.48 kJ mol-1). Hence, it can be concluded that the adsorption process was endothermic but random and feasible.","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"155"},"PeriodicalIF":4.3,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12123776/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144186171","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