BMC Chemistry最新文献

{"title":"Synergistic enhancing of micellization and thermodynamic properties of some Gemini cationic surfactants related to benzo[d]thiazol-3-ium bromide","authors":"Farid I. El-Dossoki,&nbsp;Mohamed A. Migahed,&nbsp;Mahmoud M. Gouda,&nbsp;Samir A. Abd El-Maksoud","doi":"10.1186/s13065-024-01334-9","DOIUrl":"10.1186/s13065-024-01334-9","url":null,"abstract":"<div><p>Herrin, three Gemini cationic surfactants related to benzo[d]thiazol-3-ium bromide with variable hydrocarbon chain lengths (TBC n = 6, 12, and 18) were synthesized successfully and confirmed by using IR and ¹HNMR spectroscopies. Critical micelle concentration and different thermodynamic properties of all surfactants under study were measured using conductivity, density, molal volume, and refractive index techniques. The Critical micelle concentration of TBC 6, TBC 12, and TBC 18 surfactants measured from the different techniques shows an acceptable agreement. The molecular weight of the investigated surfactants was decreased with the order: TBC 18 &gt; TBC 12 &gt; TBC 6. An increase in the magnitudes of the association constant, Gibbs free energy of micellization, molar refraction, polarizability, and binding constant proved the effect of hydrocarbon chain length on increasing surfactant’s micellization as follows: TBC 18 &lt; TBC 12 &lt; TBC 6. The enhancement in surfactant properties was also indicated under the effect of different concentrations of inorganic salts (NaI, NaBr, NaCl, MnCl₂, CuCl_2, and CoCl₂). This effect was measured using conductivity and refractive index measurements. Different salts were indicated to adsorb on head groups of micelles, leading to an increase in the degree of ionization of the surfactant solution and improved aggregation of the surfactant at lower concentrations. The increase in the negative value of Gibbs free energy of association in the presence of salts proved an increase in the stability of micelles formed in a 15% DMSO-water solvent at 298.15 K.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01334-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798339","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":"Development of an HPLC–UV method for quantification of posaconazole in low-volume plasma samples: design of experiments and machine learning models","authors":"Fereshteh Bayat,&nbsp;Ali Hashemi Baghi,&nbsp;Zahra Abbasian,&nbsp;Simin Dadashzadeh,&nbsp;Reza Aboofazeli,&nbsp;Azadeh Haeri","doi":"10.1186/s13065-024-01349-2","DOIUrl":"10.1186/s13065-024-01349-2","url":null,"abstract":"<div><p>Posaconazole (PCZ) is a triazole antifungal agent with a broad-spectrum activity. Our research aims to present a novel approach by combining a 2-level fractional factorial design and machine learning to optimize both chromatography and extraction experiments, allowing for the development of a rapid method with a low limit of quantification (LOQ) in low-volume plasma samples. The PCZ retention time at the optimized condition (organic phase 58%, methanol 6%, mobile pH = 7, column temperature: 39 °C, and flow rate of 1.2 mL/min) was found to be 8.2 ± 0.2 min, and the recovery of the PCZ at the optimized extraction condition (500 µL extraction solvent, NaCl 10% w/v, plasma pH = 11, extraction time = 10 min, and centrifuge time = 1 min) was calculated above 98%. The results of machine learning models were in line with the results of experimental design. Method validation was performed according to ICH guideline. The method was linear in the range of 50–2000 ng/mL and LOQ was found to be 50 ng/mL. Additionally, the validated method was applied to analyze PCZ nanomicelles and conduct pharmacokinetic studies on rats. Half-life (t_1/2), mean residence time (MRT), and the area under the drug concentration–time curve (AUC) were found to be 7.1 ± 0.6 h, 10.5 ± 0.9 h, and 1725.7 ± 44.1 ng × h/mL, respectively.</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":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01349-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762029","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":"Exploring green solvent systems and enhanced solubility of xanthone in triglyceride-based tricaprin-tricaprylin mixtures with thermodynamic insights","authors":"Hua Liu,&nbsp;Johnson Stanslas,&nbsp;Jiaoyan Ren,&nbsp;Norhidayah Binti Suleiman,&nbsp;Gun Hean Chong","doi":"10.1186/s13065-024-01329-6","DOIUrl":"10.1186/s13065-024-01329-6","url":null,"abstract":"<div><p>This study explores the use of green solvent systems by investigating the solubility and thermodynamic properties of xanthone (1) in triglyceride-based tricaprin (2) and tricaprylin (3) mixtures, aiming to replace traditional organic solvents. The solubility profile exhibited a concave trend, and the highest solubility was observed at a solute-free fraction (<i>x</i>₂) of 0.36. The solubility exponentially increased with increasing temperature in the range from 30 °C to 75 °C. The solubility data were effectively correlated using the local composition-regular solution theory (LC-RST) model and achieved an ARDln value of 4.8 × 10^–3. The model indicated strong interactions between tricaprin and tricaprylin, followed by interactions between tricaprylin and xanthone and between tricaprin and xanthone. The dissolution process of xanthone was primarily enthalpy driven. Based on the structural analysis, xanthone maintained its molecular structure after dissolution in tricaprin and tricaprylin; however, changes in crystallinity levels were observed. These findings provide insights into the use of triglycerides as solvents to improve the solubility and bioaccessibility of hydrophobic compounds such as xanthone.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01329-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778464","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":"Decoding the synergy: unveiling gradient boosting regression model for multivariate quantitation of pioglitazone, alogliptin and glimepiride in pure and tablet dosage forms","authors":"Mahmoud M. Elkhoudary,&nbsp;Aya A. Marie,&nbsp;Sherin F. Hammad,&nbsp;Mohamed M. Salim,&nbsp;Amira H. Kamal","doi":"10.1186/s13065-024-01351-8","DOIUrl":"10.1186/s13065-024-01351-8","url":null,"abstract":"<div><p>This study represents a comparison among the performances of four multivariate procedures: partial least square (PLS) and artificial neural networks (ANN) in addition to support vector regression (SVR) and extreme gradient boosting (XG Boost) algorithm for the determination of the anti-diabetic mixture of pioglitazone (PIO), alogliptin (ALG) and glimepiride (GLM) in pharmaceutical formulations with aid of UV spectrometry. Key wavelengths were selected using knowledge-based variable selection and various preprocessing methods (e.g., mean centering, orthogonal scatter correction, and principal component analysis) to minimize noise and improve model precision. XG Boost effectively enhanced computing speed and accuracy by focusing on specific spectral features rather than the entire spectrum, demonstrating its advantages in resolving complex, overlapping spectral data. The independent test results of different models demonstrated that XG Boost outperformed other methods. XG Boost achieved the lowest root mean squared error of prediction (RMSEP) and standard deviation (SD) values across all compounds, indicating minimal prediction error and variability. For PIO, XG Boost recorded an RMSEP of 0.100 and SD of 0.369, significantly better than PLS and ANN. For ALG, XG Boost showed near-perfect performance with an RMSEP of 0.001 and SD of 0.005, outperforming SVR and PLS, which had higher error rates. In the case of GLM, XG Boost also excelled with an RMSEP of 0.001 and SD of 0.018, demonstrating superior precision compared to the much higher errors seen in PLS and ANN. These results highlight XG Boost’s exceptional ability to handle complex, overlapping spectral data, making it the most reliable and accurate model in this study.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01351-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142754287","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":"Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors","authors":"Mohamed A. Kotb,&nbsp;Islam Ahmed Abdelmawgood,&nbsp;Ibrahim M. Ibrahim","doi":"10.1186/s13065-024-01350-9","DOIUrl":"10.1186/s13065-024-01350-9","url":null,"abstract":"<div><p>Breast cancer remains a leading cause of mortality among women worldwide. Our current research focuses on identifying effective therapeutic agents by targeting the human aromatase enzyme. Aromatase inhibitors (AIs) have been effective in treating postmenopausal breast cancer but face challenges such as drug resistance and long-term side effects like cognitive decline and osteoporosis. Natural products, especially from marine organisms, are emerging as potential sources for new drug candidates due to their structural diversity and pharmacological properties. This study aims to discover marine natural products capable of inhibiting human aromatase by combining ligand-based and structure-based pharmacophore models for virtual screening against the Comprehensive Marine Natural Products Database. From the initial virtual screening of more than 31,000 compounds, 1,385 marine natural products were identified as possible candidates. Following initial molecular docking analysis, only four compounds managed to pass the criteria this research has introduced to confirm strong binding affinity to aromatase. All four compounds yielded acceptable binding affinities, with CMPND 27987 having the highest −10.1 kcal/mol. All four hits were subjected to molecular dynamics, and CMPND 27987 was further confirmed to be the most stable at the protein’s active site, with an MM-GBSA free binding energy of −27.75 kcal/mol. Our in silico studies indicate that CMPND 27987 interacts effectively within the binding site of the human aromatase, maintaining high affinity and stability. Based on these findings, we propose that CMPND 27987 could hold significant potential for further lead optimization and drug development.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01350-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714280","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":"Molecular exploration of natural and synthetic compounds databases for promising hypoxia inducible factor (HIF) Prolyl-4- hydroxylase domain (PHD) inhibitors using molecular simulation and free energy calculations","authors":"Abrar Mohammad Sayaf,&nbsp;Kafila Kousar,&nbsp;Muhammad Suleman,&nbsp;Norah A. Albekairi,&nbsp;AbdulRahman Alshammari,&nbsp;Anwar Mohammad,&nbsp;Abbas Khan,&nbsp;Abdelali Agouni,&nbsp;Kar Kheng Yeoh","doi":"10.1186/s13065-024-01347-4","DOIUrl":"10.1186/s13065-024-01347-4","url":null,"abstract":"<div><p>Hypoxia-inducible factors (HIFs) are transcription factors that regulate erythropoietin (EPO) synthesis and red blood cell (RBC) production. Prolyl-4-hydroxylase domain (PHD) enzymes are key regulators of HIF’s stability and activity. Inhibiting PHD enzymes can enhance HIF-mediated responses and have therapeutic potential for diseases such as anemia, cancer, stroke, ischemia, neurodegeneration, and inflammation. In this study, we searched for novel PHD inhibitors from four databases of natural products and synthetic compounds: AfroDb Natural Products, AnalytiCon Discovery Natural Product (NP), HIM-Herbal Ingredients In-Vivo Metabolism, and Herbal Ingredients’ Targets, with a total number of 13,597 compounds. We screened the candidate compounds by molecular docking and validated them by molecular dynamics simulations and free energy calculations. We identified four target hits (ZINC36378940, ZINC2005305, ZINC31164438, and ZINC67910437) that showed stronger binding affinity to PHD2 compared to the positive control, Vadadustat (AKB-6548), with docking scores of − 13.34 kcal/mol, − 12.76 kcal/mol, − 11.96 kcal/mol, − 11.41 kcal/mol, and − 9.04 kcal/mol, respectively. The target ligands chelated the active site iron and interacted with key residues (Arg 383, Tyr329, Tyr303) of PHD2, in a similar manner as Vadadustat. Moreover, the dynamic stability-based assessment revealed that they also exhibited stable dynamics and compact trajectories. Then the total binding free energy was calculated for each complex which revealed that the control has a TBE of − 31.26 ± 0.30 kcal/mol, ZINC36378940 reported a TBE of − 38.65 ± 0.51 kcal/mol, for the ZINC31164438 the TBE was − 26.16 ± 0.30 kcal/mol while the ZINC2005305 complex reported electrostatic energy of − 32.75 ± 0.58 kcal/mol. This shows that ZINC36378940 is the best hit than the other and therefore further investigation should be performed for the clinical usage. Our results suggest that these target hits are promising candidates that reserve further in vitro and in vivo validations as potential PHD inhibitors for the treatment of renal anemia, cancer, stroke, ischemia, neurodegeneration, and inflammation.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01347-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714326","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":"Olive mill wastewater treatment using vertical flow constructed wetlands (VFCWs)","authors":"Muna Abu-Dalo,&nbsp;Duaa Abu-Dalo,&nbsp;Maha Halalsheh,&nbsp;Abeer Al Bawab","doi":"10.1186/s13065-024-01348-3","DOIUrl":"10.1186/s13065-024-01348-3","url":null,"abstract":"<div><p>The study explores a synergistic two-phase system to treat olive mill wastewater (OMW), comprising a multilayer adsorbent filter (pretreatment) and a vertical flow constructed wetland (VFCW). The pretreatment phase includes layers of commercial granular activated carbon (CGAC) and volcanic tuff (VT), while the VFCW phase consists of planted tank with <i>Phragmites australis reeds</i> and unplanted tanks. Initially, municipal wastewater is introduced into the VFCW to establish the required microbial community. Then, pre-treated OMW is passed through the VFCW. The removal rates of various pollutants were assessed. The planted VFCW showed superior removal efficiencies, averaging 97.82% for total chemical oxygen demand (COD_T), 92.78% for dissolved oxygen demand (COD_d), 99.61% for total phenolic compounds (TPC), 98.94% for total nitrogen (TN), 96.96% for ammonium, and 95.83% for nitrate. In contrast, the unplanted VFCW displayed lower removal efficiencies, averaging 91.47% for COD_T, 77.82% for COD_d, 98.53% for TPC, 97.51% for TN, 92.04% for ammonium, and 90.82% for nitrate. These findings highlight the significant potential of VFCWs, which offer an integrated approach to OMW treatment by incorporating physical, chemical, and biological mechanisms within a single treatment system.</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":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01348-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679618","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":"Simultaneously quantifying a novel five-component anti- migraine formulation containing ergotamine, propyphenazone, caffeine, camylofin, and mecloxamine using UV spectrophotometry and chemometric models","authors":"Ahmed Emad F. Abbas,&nbsp;Nahla A. Abdelshafi,&nbsp;Mohammed Gamal,&nbsp;Michael K. Halim,&nbsp;Basmat Amal M. Said,&nbsp;Ibrahim A. Naguib,&nbsp;Mohmeed M. A. Mansour,&nbsp;Samir Morshedy,&nbsp;Yomna A. Salem","doi":"10.1186/s13065-024-01339-4","DOIUrl":"10.1186/s13065-024-01339-4","url":null,"abstract":"<div><p>This study presents a new method for simultaneously quantifying a complex anti-migraine formulation containing five components (ergotamine, propyphenazone, caffeine, camylofin, and mecloxamine) using UV spectrophotometry and chemometric models. The formulation presents analytical challenges due to the wide variation in component concentrations (ERG: PRO: CAF: CAM: MEC ratio of 0.075:20:8:5:4) and highly overlapping UV spectra. To create a comprehensive validation dataset, the Kennard-Stone Clustering Algorithm was used to address the limitations of arbitrary data partitioning in chemometric methods. Three different chemometric models were evaluated: Classical Least Squares (CLS), Partial Least Squares (PLS), and Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS). Among these, MCR-ALS demonstrated excellent performance, achieving recovery values of 98–102% for all components, accompanied by minimal root mean square errors of calibration (0.072–0.378) and prediction (0.077–0.404). Moreover, the model exhibited high accuracy, with relative errors ranging from 1.936 to 3.121%, bias-corrected mean square errors between 0.074 and 0.389, and a good sensitivity (0.2097–1.2898 μg mL⁻¹) for all components. The Elliptical Joint Confidence Region analysis further confirmed the predictive performance of the models, with MCR-ALS consistently showing the smallest ellipses closest to the ideal point (slope = 1, intercept = 0) for most analytes, indicating superior accuracy and precision. The approach's sustainability was rigorously assessed using six advanced metrics, validating its environmental friendliness, economic viability, and practical application. This approach effectively resolves complex pharmaceutical formulations, contributing to sustainable development objectives in quality control processes.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01339-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142679670","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":"New chemometrics-assisted spectrophotometric methods for simultaneous determination of co-formulated drugs montelukast, rupatadine, and desloratadine in their different dosage combinations","authors":"Marco M. Z. Sharkawi,&nbsp;Nehal F. Farid,&nbsp;Moataz H. Hassan,&nbsp;Said A. Hassan","doi":"10.1186/s13065-024-01345-6","DOIUrl":"10.1186/s13065-024-01345-6","url":null,"abstract":"<div><p>Two accurate, precise and robust multivariate chemometric methods were developed for the simultaneous determination of montelukast sodium (MON), rupatadine fumarate (RUP) and desloratadine (DES). These methods provide a cost-effective alternative to chromatographic techniques by utilizing spectrophotometry in pharmaceutical quality control. The proposed approaches, partial least squares-1 (PLS-1) and artificial neural network (ANN), were optimized using genetic algorithm (GA) to select the most influential wavelengths, enhancing model performance. A five-level, three-factor design was employed to construct a calibration set with 25 mixtures, utilizing concentration ranges of 3–19, 5–25, and 4–20 µg.mL⁻¹ for MON, RUP, and DES, respectively. An independent validation set was employed to assess the performance of the models. GA significantly improved the PLS-1 and ANN models for RUP and DES, though minimal enhancement was observed for MON. These methods were successfully applied to the simultaneous quantification of the compounds in pharmaceutical formulations and proved useful as stability-indicating assays for RUP, given that DES is a known degradation product. The developed methods offer a valuable tool for impurity profiling and quality control in pharmaceutical analysis.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01345-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142672390","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":"AQbD-enhanced green RP-UPLC-PDA methodology for quantification and forced degradation studies for omeprazole, amoxicillin, and rifabutin","authors":"S. P. Ashnah Baffinsha,&nbsp;Vijayageetha Ragupathi,&nbsp;Hemanth Kumar Chanduluru","doi":"10.1186/s13065-024-01337-6","DOIUrl":"10.1186/s13065-024-01337-6","url":null,"abstract":"<div><p>The ternary combination like omeprazole (OMP), amoxicillin (AMX), and rifabutin (RFB) was approved by the FDA in November 2019 for combating Helicobacter pylori infections and ulcers caused by this infection. This study aims to develop and authenticate a robust and eco-friendly RP-UPLC technique aimed at the concurrent analysis of OMP, AMX, and RFB, following ICH guidelines, Analytical Quality by Design (AQbD), and green analytical chemistry (GAC) principles. The analysis used the Thermo C18 column (100 mm × 2.1 mm, 1.7 µm), ethanol, and formic acid solution (43:57) as mobile phase with a flow rate of 0.2 ml/min at 272 nm. The method was developed based on the ICH Q14 and validated according to ICH Q2(R1) followed by Forced degradation studies under various conditions. The method showed good linearity for OMP, AMX, and RFB, with coefficient of determination (r2) of 0.9995, 0.9993, and 0.9997, respectively. Precision studies indicated low %RSD values, confirming high reproducibility. Forced degradation studies confirmed the stability of the drugs for 30 min in acid, base, and redox reactions, and they were also stable for 6 h at 105 °C in dry conditions. GAPI assessment depicted a green and yellow pictogram, AGREE scored 0.85, BAGI scored 80, and RGB12 Whiteness Assessment Tool scored 97.5%. The developed RP-UPLC-PDA technique is robust and reliable for the concurrent quantification of the triple combination. It aligns with sustainability goals, enhancing the efficiency and environmental sustainability of pharmaceutical analysis, and setting a benchmark for future analytical methods.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01337-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666579","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}