BMC Chemistry最新文献

{"title":"Discovery of novel NLRP3 inhibitors based on machine learning and physical methods","authors":"Tao Jiang,&nbsp;Shijing Qian,&nbsp;Jinhong Xu,&nbsp;Shuihong Yu,&nbsp;Yang Lu,&nbsp;Linsheng Xu,&nbsp;Xiaosi Yang","doi":"10.1186/s13065-024-01323-y","DOIUrl":"10.1186/s13065-024-01323-y","url":null,"abstract":"<div><p>The NLRP3 inflammasome plays a crucial role in inflammatory responses, particularly in alcohol-related liver disease (ALD). Given that NLRP3 has emerged as a potential therapeutic target for ALD, the development of effective inhibitors is of great importance. In this study, we trained 11 regression models, and the results showed that LightGBM, Random Forest, and XGBoost performed the best, achieving R² values of 0.774, 0.755, and 0.719, respectively. Using machine learning models and physical methods, we screened more than 11.5 million compounds from Asinex, Princeton, UkrOrgSynthesis, Chemdiv, Chembridge, Alinda, Enamine, and Lifechemicals, which led to the identification of 26 potential NLRP3 inhibitors. Furthermore, molecular dynamics simulations and MMGBSA binding energy calculations confirmed the stability of the interactions between NLRP3 and three key molecules: 19,655,631 (source Chembridge), 38,214,692 (source Chembridge), and Z1180203703 (source Enamine). Additionally, ADMET analysis revealed their favorable pharmacokinetic properties. This study provides insights and candidate molecules for discovering NLRP3 inhibitors, potentially applicable in treating related diseases.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01323-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142518676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, and biological investigations of new pyrazole derivatives as VEGFR2/CDK-2 inhibitors targeting liver cancer","authors":"Manar G. Salem,&nbsp;Mohamed S. Nafie,&nbsp;Aya A. Elzamek,&nbsp;Hosam A. Elshihawy,&nbsp;Mamdouh A. Sofan,&nbsp;Elham Negm","doi":"10.1186/s13065-024-01314-z","DOIUrl":"10.1186/s13065-024-01314-z","url":null,"abstract":"<div><p>New Series of <i>N</i>-Manniche bases <b>3,4 (a-c)</b> and <b>5,6 (a-b)</b> were synthesized through the reaction of benzaldehyde and amine with 3-methyl-4-(aryldiazenyl)-1H-pyrazol-5-ol derivatives <b>2(a-c),</b> they were fully characterized by FT-IR, (¹H, ¹³C) NMR data in addition to their mass spectra. The Structural Activity Relationship of the target compounds were examined for their cytotoxicity. Some newly synthesized compounds showed promising antiproliferation properties when tested against HepG2 cancer cells. Compounds <b>4a, 5a,</b> and <b>6b</b> showed potent cytotoxicity against HepG2 with IC₅₀ values of 4.4, 3.46 and 2.52 µM compared to Sorafenib (IC₅₀ = 2.051 µM) and Roscovitine (IC₅₀ = 4.18 µM). Furthermore, they were safe against the THLE2 cells with higher IC₅₀ values. Compound <b>6b</b> exhibited promising dual VEGFR2/CDK-2 inhibition activities; it had an IC₅₀ value of 0.2 μM with VEGFR2 inhibition of 93.2%, and it had an IC₅₀ value of 0.458 μM with CDK-2 inhibition of 88.7%. In comparison to the untreated control group (0.95%), compounds <b>5a</b> (38.32%) and <b>6b</b> (42.9%) considerably increased the cell population in total apoptosis. In addition, compounds <b>5a</b> and <b>6b</b> arrested the cell population at G0-G1 and S phases, respectively. Molecular docking experiments confirmed the virtual binding mechanism of the most active drugs, which were found to have good binding affinities with both receptor active sites.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01314-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Greenness assessment of a molecularly imprinted polymeric sensor based on a bio-inspired polymer","authors":"Hamees A. Adawy,&nbsp;Maha A. Hegazy,&nbsp;Samah S. Saad,&nbsp;Amr M. Bekhet,&nbsp;Shereen A. Boltia","doi":"10.1186/s13065-024-01313-0","DOIUrl":"10.1186/s13065-024-01313-0","url":null,"abstract":"<div><p>Methyldopa, a synthesized dopamine substitute with phenolic, amine, and carboxylic groups, was used to create a selective molecular imprinted polymer (MIP) for detecting formoterol fumarate dihydrate (FFD), a long-acting beta2-agonist for asthma and COPD. The bio-inspired polymer (MD) was electro-grafted onto a pencil graphite electrode (PGE) using cyclic voltammetry in a phosphate buffer (pH 6.5). An indirect method involving a redox probe (ferrocyanide/ferricyanide) and differential pulse voltammetry measured FFD binding to the MIP’s 3D cavities. The sensor showed a linear response range from 1 × 10⁻⁹ M to 2 × 10⁻¹⁰ M, with a detection limit of 1.7 × 10⁻¹¹ M. The polymethyldopa (PMD) and FFD interaction was assessed by UV spectroscopy, and the method was validated per ICH guidelines. Green analytical approaches, including RGB and GAPI, were also implemented. The goal was to use advances in molecularly imprinted polymers to develop a more precise and selective electrochemical sensor for FFD quantification.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01313-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico estimation of polyethylene glycol coating effect on metallic NPs radio-sensitization in kilovoltage energy beams","authors":"Elham Mansouri,&nbsp;Saeed Rajabpour,&nbsp;Asghar Mesbahi","doi":"10.1186/s13065-024-01322-z","DOIUrl":"10.1186/s13065-024-01322-z","url":null,"abstract":"<div><h3>Purpose</h3><p>Nanoparticles (NPs) as radiosensitizers present a promising strategy for enhancing radiotherapy effectiveness, but their potential is significantly influenced by the properties of their surface coating, which can impact treatment outcomes. Most Monte Carlo studies have focused on metallic NPs without considering the impact of coating layers on radiosensitization. In this study, we aim to assess both the physical and radiobiological effects of nanoparticle coatings in nanoparticle-based radiation therapy.</p><h3>Materials and methods</h3><p>In this simulation study, we used Geant4 Monte Carlo (MC) toolkit (v10.07.p02) and simulated the bismuth, gold, iridium and gadolinium NPs coated with polyethylene glycol (PEG-400: Density: 1.13 g/cm³, Molar mass: 380–420 g/mol) as radiosensitizer for photon beams of 30, 60 and 100 keV. Secondary electron number and reactive oxygen species enhancement factor were estimated. Also, dose enhancement factor (DEF) was determined in spherical shells with logarithmic scale thickness from the nanoparticle surface to 4 mm.</p><h3>Results</h3><p>Secondary electron emission was highest at 30 keV for gold, bismuth, and iridium NPs, while gadolinium NPs peaked at 60 keV. Coating reduced electron emissions across all energies, with thicker coatings leading to a more significant decrease. DEF values declined with increasing radial distance from the NP surface and were lower with thicker coatings. For gadolinium NPs, DEF behavior differed due to K-edge energy effects. Reactive species generation varied, showing maximum production at 30 keV for gold, bismuth, and iridium NPs, while gadolinium NPs showed peak activity at 60 keV. PEG coatings enhanced reactive species formation at 100 keV.</p><h3>Conclusion</h3><p>The findings indicate that the coating layer thickness and material not only influence the emission of secondary particles and DEF but also affect the generation of reactive species from water radiolysis. Specifically, thicker coatings reduce secondary particle emission and DEF, while PEG coatings demonstrate a dual behavior, offering both protective and enhancing effects depending on photon energy. These insights underscore the importance of optimizing NP design and coating in future studies to maximize therapeutic efficacy in nanoparticle-based radiation therapy.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01322-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142492508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Greenness and whiteness appraisal for bioanalysis of quetiapine, levodopa and carbidopa in spiked human plasma by high performance thin layer chromatography","authors":"Finan T. Hindam,&nbsp;Amal M. Abou Al Alamein,&nbsp;Reham M. Arafa,&nbsp;Neven Ahmed,&nbsp;Basma M. Eltanany","doi":"10.1186/s13065-024-01309-w","DOIUrl":"10.1186/s13065-024-01309-w","url":null,"abstract":"<div><p>A sustainable HPTLC-densitometric method was developed for quantitative determination of Quetiapine (QUET), Levodopa (LD) and Carbidopa (CD) in presence of Dopamine (DOP) as an internal standard. This applicable technique was achieved by spiking human plasma and extraction was performed using the protein precipitation approach. The mobile phase used was acetone, dichloromethane, n-butanol, glacial acetic acid and water (3: 2.5: 2: 2: 1.75, by volume). Method validation was done according to US-FDA guidelines and was able to quantify Quetiapine, Levodopa and Carbidopa in the ranges of 100–4000, 200–8000 and 30–1300 ng/mL, respectively. Bioanalytical method validation parameters were assessed for the studied drugs. Finally<b>,</b> the analytical suggested methodology was evaluated using various green and white analytical chemistry metrics and other tools, such as the green solvent selection tool, analytical eco-scale, green analytical procedure index, analytical greenness metric approach and the red–green–blue algorithm tool. The results revealed that the applied analytical method had a minor impact on the environment and is a relatively greener option than other previously reported chromatographic methods.</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":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01309-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142452875","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":"Expediting the bioactivity of zinc sulfide nanoparticles with copper oxide as a nanocomposite","authors":"S. Sharmila,&nbsp;A. Saranya,&nbsp;M. Arulprakasajothi,&nbsp;R. Saranya,&nbsp;B. Srimanickam,&nbsp;Sunil Kumar Abel,&nbsp;Faiyaz Shakeel,&nbsp;Md Faiyazuddin","doi":"10.1186/s13065-024-01320-1","DOIUrl":"10.1186/s13065-024-01320-1","url":null,"abstract":"<div><p>The regulatory role of zinc in bone formation extends to the activation of proteins associated with bone homeostasis. Furthermore, copper is well known for its antibacterial properties. This dual function underscores the significance of zinc and copper in maintaining a balance of bone structure and function. In light of the aforementioned, zinc sulphide/copper oxide nanocomposites were created in this instance using a straightforward coprecipitation technique. Copper oxide was used as a nanocomposite to improve the structural, morphological, and biological performance of zinc sulphide nanoparticles. The X-ray diffraction pattern confirmed a transformation in the crystal structure from cubic to rhombohedral, along with increase in intensity. Fourier transforms infrared analysis indicated the presence of functional groups. Scanning electron microscopy images demonstrated a morphological shift from non-uniform to distinct spherical nanoparticles, impacting the enhancement of material properties. The pathogenic activity of the zinc sulphide/copper oxide nanocomposites was tested against nine bacterial strains. In antimicrobial testing, zinc sulphide/copper oxide nanocomposites showed promising results, particularly against <i>Klebsiella pneumoniae</i> (zone of inhibition: 14 mm at 100 µg/mL compared to 7 mm by standard) and <i>Escherichia coli</i> (zone of inhibition: 11 mm at 100 µg/mL compared to 10 mm by standard) after 24 h with zone of inhibition matching or exceeding that of the standard (chloramphenicol). Zinc sulphide nanoparticles and zinc sulphide/copper oxide nanocomposites were evaluated for their antifungal activity against fungal stains from <i>Trichophyton rubrum, Aspergillus niger,</i> and <i>Aspergillus flavus</i>. After a 24-h period, it was discovered that zinc sulphide/copper oxide nanocomposites were effective against <i>Aspergillus flavus</i> (zone of inhibition: 19.4 mm at 100 µg/mL compared to 6.3 mm by standard) at all concentrations (25–100 mg/mL), with zones of inhibition identical to or greater than those of the standard (fluconazole). Certainly, based on these results, zinc sulphide/copper oxide nanocomposites could be promising materials for drug delivery.</p><p><i>Clinical trial registration</i>: Not applicable.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01320-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142451053","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":"Combined machine learning models, docking analysis, ADMET studies and molecular dynamics simulations for the design of novel FAK inhibitors against glioblastoma","authors":"Yihuan Zhao,&nbsp;Xiaoyu He,&nbsp;Qianwen Wan","doi":"10.1186/s13065-024-01316-x","DOIUrl":"10.1186/s13065-024-01316-x","url":null,"abstract":"<div><p>Gliomas, particularly glioblastoma (GBM), are highly aggressive brain tumors with poor prognosis and high recurrence rates. This underscores the urgent need for novel therapeutic approaches. One promising target is Focal adhesion kinase (FAK), a key regulator of tumor progression currently in clinical trials for glioma treatment. Drug development, however, is both challenging and costly, necessitating efficient strategies. Computer-Aided Drug Design (CADD), especially when combined with machine learning (ML), streamlines the processes of virtual screening and optimization, significantly enhancing the efficiency and accuracy of drug discovery. Our study integrates ML, docking analysis, ADMET (absorption, distribution, metabolism, elimination, and toxicity) studies to identify novel FAK inhibitors specific to GBM. Predictive models showed strong performance, with an R² of 0.892, MAE of 0.331, and RMSE of 0.467 using protein-level IC₅₀ data in combined CDK, CDK extended fingerprints, and substructure fingerprint counts derived from 1280 FAK inhibitors. Another model, based on IC₅₀ data from 2608 compounds tested on U87-MG cells, achieved an R² of 0.789, MAE of 0.395, and RMSE of 0.536. Using these models, we efficiently identified 275 potentially active compounds out of 5107 candidates. Subsequent ADMET analysis narrowed this down to 16 potential FAK inhibitors that meet the established drug-likeness criteria. Moreover, molecular dynamics (MD) simulations validated the stable binding interactions between the selected compounds and the FAK protein. This study highlights the effectiveness of combining ML, docking analysis, and ADMET studies to rapidly identify potential FAK inhibitors from large databases, providing valuable insights for the systematic design of FAK inhibitors.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01316-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142451142","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":"Spectrophotometric determination of olanzapine, fluoxetine HCL and its impurity using univariate and chemometrics methods reinforced by latin hypercube sampling: Validation and eco-friendliness assessments","authors":"Hussein N. Ghanem,&nbsp;Asmaa A. El-Zaher,&nbsp;Sally T. Mahmoud,&nbsp;Enas A. Taha","doi":"10.1186/s13065-024-01310-3","DOIUrl":"10.1186/s13065-024-01310-3","url":null,"abstract":"<div><p>Novel univariate and chemometrics-aided UV spectrophotometric methods were tailored to undergo the fundamentals of green and white analytical chemistry for the simultaneous estimation of a ternary mixture of olanzapine (OLA), fluoxetine HCL (FLU), and its toxic impurity 4-(Trifluoromethyl) phenol (FMP) without any prior separation. The dual-wavelength ratio spectrum univariate method was used to determine OLA and FLU in the presence of FMP in the range of (4–20) and (5–50) μg/ml, respectively. In compliance with the International Conference on Harmonization (ICH) standards, the technique was validated and established Remarkable accuracy (98–102%) and precision (&lt; 2%) with limits of quantification (LOQs) of 0.432 and 2.002 μg/ml, respectively. Partial least squares (PLS) and artificial neural networks (ANNs) are chemometric methodologies that have advantages over the univariate method and use significant innovations employing Latin hypercube sampling (LHS), allowing the generation of a reliable validation set to guarantee the effectiveness and sustainability of these models. The concentration ranges used were (2–20), (2–20), and (5–50) μg/ml; for PLS, the LOQs were 0.602, 0.508, and 1.429 μg/ml, and the root mean square errors of prediction (RMSEPs) were 0.087, 0.048, and 0.159 for OLA, FMP, and FLU, respectively; and for ANNs, the LOQs were 0.551, 0.465, and 0.965 μg/ml, with RMSEPs of 0.056, 0.047, and 0.087 for OLA, FMP, and FLU, respectively. The developed methods yield a greener National Environmental Methods Index (NEMI) with an eco-scale assessment (ESA) score of 90 and a complementary Green Analytical Procedure Index (complex GAPI) in quadrants with an analytical greenness metric (AGREE) score of 0.8. The Red‒Green–Blue 12 algorithm (RGB 12) scored 88.9, outperforming on reported methods and demonstrating widespread practical and environmental approval. Statistical analysis revealed no noteworthy differences (P &gt; 0.05) among the proposed and published techniques. Both pure powders and pharmaceutical capsules were analyzed via these methods.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01310-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142447339","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":"Effective capture of As(V) from water by a facile one step hydrothermal synthesized of 2-D bismuthene quantum dots nanosorbent","authors":"Saad S. M. Hassan,&nbsp;Mohamed E. Mahmoud,&nbsp;Rana M. Tharwat,&nbsp;Amir M. Abdelfattah","doi":"10.1186/s13065-024-01308-x","DOIUrl":"10.1186/s13065-024-01308-x","url":null,"abstract":"<div><p>Arsenic species have been known for their toxic impact on human. Therefore, removal of such pollutant requires efficient and effective removal methodology from polluted water. In this study, bismuthene quantum dots (Bi-ene-QDs) were fabricated by a green and facile one pot-hydrothermal conversion reaction of Bi(NO₃)₃·5H₂O. Bi-ene-QDs exhibited semi-spherical crystalline providing 6.0 nm 157.78 m²/g. Consequently, As(V) capturing by Bi-ene-QDs revealed optimum practical conditions at pH 3, interaction duration time 40 min and 10 mg Bi-ene-QDs dosage. The interaction of As(V) ions with Bi-ene-QDs were confirmed by the appearance of As-O stretching vibration. Moreover, Bi-ene-QDs achieved excellent adsorptive capture percentages of Arsenic ions from sea, tap and wastewater providing 94.61, 95.21 and 94.38% from contaminated samples with 5 mg L⁻¹ Arsenic ions. Therefore, Bi-ene-QDs can be categorized as an unprecedented and efficient nanosorbent for the successful removal of Arsenic ions pollution from various wastewater matrices with &gt; 90.0% efficiency.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01308-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142447338","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":"Multi-assessed green sustainable chromatographic resolution of nicotine and caffeine; application to in-vitro release from a new quick mist mouth spray co-formula","authors":"Yomna A. Salem,&nbsp;Ahmed Emad F. Abbas,&nbsp;Amgad E. Salem,&nbsp;Aya A. Abdella,&nbsp;Amal A. El-Masry","doi":"10.1186/s13065-024-01306-z","DOIUrl":"10.1186/s13065-024-01306-z","url":null,"abstract":"<div><p>The availability of well-established analytical methods is crucial to cope with the fast-ongoing research for the development of new drug delivery formulations. In this work, a rapid highly green chromatographic method was developed for the simultaneous determination of nicotine (NIC) and caffeine (CAF) to be applied for an in-vitro release study from a newly prepared quick mist mouth spray co-formula (QMS), as a complementary synergistic fast-onset relief of cravings during smoking cessation. The chromatographic resolution was accomplished on a cyano column using isocratically delivered (1.0 mL/ min) glycerol: orthophosphoric acid (OPA) (0.2 M) adjusted to pH 3.0 using 0.05 M triethylamine (5:95, v/v) and UV detection at 260 nm. Well resolved peaks of NIC and CAF were eluted at 2.1 and 3.9 min (Rs = 5.64), with linear responses between 0.1 and 20.0 µg/mL and 0.2–40.0 µg/mL, and detection limits of 0.03 and 0.07 µg/mL for NIC and CAF, respectively. The developed method showed good analytical performance (accuracy, precision, robustness, and selectivity) as well as superiority in practicality and ecological profile compared to reported methods applying GAPI, analytical eco-scale, AGREE, BAGI, and whiteness metric tool. The developed method was successfully applied for NIC and CAF determination in their pharmaceutical preparations, and artificial saliva with no significant differences from reported method results (F-test and <i>t</i>-test). Moreover, an <i>in-vitro</i> release study of NIC and CAF from QMS was performed employing the developed method that revealed diffusion-controlled release, compared to mixed diffusion/ polymer chain relaxation for marketed single component formulation, showing the superiority of QMS in reducing drug level fluctuations of NIC and CAF and improving their bioavailability.</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":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01306-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142434792","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}