BMC Chemistry最新文献

{"title":"Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity","authors":"Velid Unsal,&nbsp;Erkan Oner,&nbsp;Reşit Yıldız,&nbsp;Başak Doğru Mert","doi":"10.1186/s13065-024-01371-4","DOIUrl":"10.1186/s13065-024-01371-4","url":null,"abstract":"<div><p>Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, the antiallergic properties of these famous molecules have never been discussed with calculations. The histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies and other pathophysiological diseases. In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating. Since drug development is an extremely risky, costly and time-consuming process, the data obtained in this study will facilitate and guide future studies. It will also enable researchers to focus on the most promising compounds, providing an effective design strategy. Their pharmacological activity was carried out using computer-based computational techniques including DFT, molecular docking, ADMET analysis, biological targeting, and activity methods. The best binding sites of Desloratadine, Levocetirizine, Fexofenadine, CAPE, Quercetin, Melatonin, curcumin, Vitamin C ligands to Desmoglein 1, Human Histamine H1 receptor, IgE and IL13 protons were determined by molecular docking method and binding energy and interaction states were analyzed. Fexofenadine and Quercetin ligand showed the most effective binding affinity. Melatonin had the best Caco-2 permeability PPB values of Quercetin, CAPE and Curcumin were at optimal levels. On the OATP1B1 and OATP1B3 of curcumin and CAPE, Quercetin was found to have strong inhibition effects on BCRP. Melatonin and CAPE were found to have the highest inhibition values on CYP1A2, while CAPE had the highest inhibition values on CYP2C19 and CYP2C9. Vitamin C and Quercetin were found to be safer in terms of cardiac toxicity and mutagenic risks, while Desloratadine and Levocetirizine carried high risks of neurotoxicity and hematotoxicity, while CAPE was noted for its high enzyme inhibitory activities and low toxicity profiles, while the hERG blockade, DILI, and cytotoxicity values of other compounds pointed to various safety concerns. This study demonstrated the potential of machine learning methods in understanding and discovering H1 receptor blockers. The results obtained provide important clues in the development of important strategies in the clinical use of H1 receptor blockers. In the light of these data, CAPE and Quercetin are remarkable molecules.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01371-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142925590","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":"Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study","authors":"Velid Unsal,&nbsp;Reşit Yıldız,&nbsp;Aziz Korkmaz,&nbsp;Başak Doğru Mert,&nbsp;Cemile Gunbegi Calıskan,&nbsp;Erkan Oner","doi":"10.1186/s13065-024-01369-y","DOIUrl":"10.1186/s13065-024-01369-y","url":null,"abstract":"<div><p>This study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety “Sarı Ulak”, along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components. Hydroxytyrosol, tyrosol, oleuropein, apigenin, ferulic acid, and vanillic acid emerged as main phenolic constituents, with hydroxytyrosol and apigenin exhibiting high bioavailability. Molecular docking highlighted oleuropein and pinoresinol as compounds with strong binding affinities, though only hydroxytyrosol, apigenin, and pinoresinol fully met Lipinski and other drug-likeness criteria. DFT analysis showed that oleuropein and pinoresinol have notable dipole moments, reflecting polar and asymmetrical structures. KEGG enrichment analysis further linked key molecules like oleuropein and apigenin with pathways related to lipid metabolism and atherosclerosis, underscoring their potential bioactivity and relevance in health-related applications.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01369-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142925548","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":"Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins","authors":"Valeria V. Kleandrova,&nbsp;M. Natália D. S. Cordeiro,&nbsp;Alejandro Speck-Planche","doi":"10.1186/s13065-024-01376-z","DOIUrl":"10.1186/s13065-024-01376-z","url":null,"abstract":"<div><p>Mood disorders affect the daily lives of millions of people worldwide. The search for more efficient therapies for mood disorders remains an active field of research. In silico approaches can accelerate the search for inhibitors against protein targets related to mood disorders. Here, we developed the first model perturbation-theory machine learning model based on a multiplayer perceptron network (PTML-MLP) for the simultaneous prediction and design of virtual dual-target inhibitors against two proteins associated with mood disorders, namely norepinephrine and serotonin transporters (NET and SERT, respectively). The PTML-MLP model had an accuracy of around 80%. From a chemical point of view, the PTML-MLP model could accurately identify both single- and dual-target inhibitors present in the dataset used to build it. Through the application of the fragment-based topological design (FBTD) approach, the molecular descriptors (multi-label graph-based indices) present in the PTML-MLP model were physicochemically and structurally interpreted. Such interpretations enabled (a) the extraction of different molecular fragments with a positive influence on the enhancement of the dual-target activity and (b) the design of four new drug-like molecules by assembling (fusing and/or connecting) several suitable molecular fragments. The designed molecules were predicted by the PTML-MLP model to exhibit dual-target activity against the NET and SERT proteins. These predictions, together with the estimated druglikeness suggest that the designed molecules could be new promising chemotypes to be considered for future synthesis and biological experimentation in the context of treatments for mood disorders.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01376-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142912810","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":"A computational approach to drug design for multiple sclerosis via QSPR modeling, chemical graph theory, and multi-criteria decision analysis","authors":"Fozia Bashir Farooq,&nbsp;Nazeran Idrees,&nbsp;Esha Noor,&nbsp;Nouf Abdulrahman Alqahtani,&nbsp;Muhammad Imran","doi":"10.1186/s13065-024-01374-1","DOIUrl":"10.1186/s13065-024-01374-1","url":null,"abstract":"<div><p>Multiple sclerosis (MS) is a complex autoimmune disease of the central nervous system with an unknown etiology. While disease-modifying therapies can slow progression, there is a need for more effective treatments. Quantitative structure-activity relationship (QSAR) modeling using topological indices derived from chemical graph theory is a promising approach to rationally design new drugs for MS. Using a linear regression approach, we create models for Quantitative Structure-Property Relations (QSPR), detecting correlations between properties such as enthalpy of vaporization, flash point, molar weight, polarizability, molar volume, and complexity with certain degree related topological indices. We used a dataset related to drugs for MS with known properties for training the model and also for validation. To prioritize the most promising drug candidates, we used multi-criteria decision making based on the predicted properties and topological indices, allowing for more informed decisions. The 12 drug candidates were prioritized using the Technique for Order of Preference by Similarity to Ideal Solution (TOPSIS) and two Weighted Aggregated Sum Product Assessment (WASPAS) methods. The rankings obtained using TOPSIS, WASPAS methods showed a high level of agreement among the results. This framework can be broadly applied to rationally design new therapeutics for complex diseases.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01374-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142912809","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":"Synthesis of magnetic activated carbons derived from Artocarpus heterophyllus peel with different magnetization methods: comparative characterizations and hexavalent chromium adsorption study","authors":"Tran Tuyet Ngan,&nbsp;Ngo Thi Thuan,&nbsp;Nguyen Thi Thu Ngan,&nbsp;Tran Bao Ngoc Minh,&nbsp;Doan Hoai Linh","doi":"10.1186/s13065-024-01354-5","DOIUrl":"10.1186/s13065-024-01354-5","url":null,"abstract":"<div><p>Magnetic activated carbon has been proved its separation ability to overcome a main drawback of activated carbon powder. However, effect of magnetization method on characterizations and Chromium (VI) adsorption of this adsorbent from <i>Artocarpus Heterophyllus</i> Peel (jackfruit peel) has not been investigated yet. This study magnetized jackfruit peel activated carbon using thermochemical and co-precipitation methods. Magnetic jackfruit activated carbon (MJAC) were examined and compared to jackfruit activated carbon (JAC) for surface chemistry, texture, morphology and crystalline properties. The isotherm/kinetics of Cr(VI) adsorption on these adsorbents were also analyzed. The results showed that all the adsorbents showed a typical peak of –(COO)_n–Fe of iron oxide particles and functional groups but the adsorbent prepared with thermochemical method had the greatest Fe–O–C bond signal. The thermochemical adsorbent also had various particles of Fe₃O₄, Zero Valent Iron, and α-Fe₂O₃ while the co-precipitation absorbents gave a greater mesoporous structure and specific surface area than their JAC precursor; especially the adsorbent produced at mild temperature was covered by the highest iron oxide distribution on the surface and better magnetite property. As a result of the high specific surface area, these co-precipitation adsorbents were more effective for Cr(VI) adsorption than others. The PSO model best describes Cr(VI) adsorption on all absorbents with and without magnetite. Cr(VI) adsorption on JAC was dominated by intra-particle diffusion while multistep processes, including external mass transfer, governed the overall MJAC adsorption process. This work has created jackfruit peel-based magnetic activated carbon for wastewater treatment to remove toxic heavy metals and promote the circular economy that uses solid wastes as raw materials.</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":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01354-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889706","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":"Ecological multivariate assisted spectrophotometric methods for determination of antipyrine and benzocaine HCl in presence of antipyrine official impurity and benzocaine HCl degradant: toward greenness and whiteness","authors":"Khadiga M. Kelani,&nbsp;Maha A. Hegazy,&nbsp;Amal M. Hassan,&nbsp;Ahmed H. Nadim","doi":"10.1186/s13065-024-01352-7","DOIUrl":"10.1186/s13065-024-01352-7","url":null,"abstract":"<div><p>A simple and green chemometrics-assisted spectrophotometric technique has beendeveloped and validated for the determination of antipyrine (ANT) and benzocaine HCl (BEN) along with the official impurity of ANT, antipyrine impurity A (ANT imp-A), and the degradation product of BEN, p-amino benzoic acid (PABA), in their quaternary mixture. Three models were developed and compared: partial least squares (PLS), artificial neural networks (ANN), and multivariate curve resolution-alternating least squares (MCR-ALS) where the four studied drugs were successfully quantified. The quantitative determination of the studied drugs was assessed using percentage recoveries, standard errors of prediction, and root mean square errors of prediction. The ANN model demonstrated the lowest error and the best correlation making it the most accurate method for analysis. The models were constructed in the ranges of 5.0–9.0 µg mL⁻¹ for ANT, 1.0–5.0 µg mL⁻¹ for BEN, 0.5–2.5 µg mL⁻¹ for ANT imp-A, and 0.25–1.25 µg mL⁻¹ for PABA. The established models successfully determined ANT, BEN, ANT imp-A, and PABA with detection limits of 0.312, 0.178, 0.093, and 0.042 µg mL⁻¹ for PLS, 0.185, 0.085, 0.001, and 0.034 µg mL⁻¹ for ANN; and 0.473, 0.240, 0.073, and 0.069 µg mL⁻¹ for MCR-ALS, respectively. The greenness and the whiteness of the proposed method were assessed using two green evaluating approaches: analytical Eco-scale, and AGREE, along with one white analytical chemistry evaluating tool, RGB. The three proposed models were successfully applied for determination of ANT and BEN in their pharmaceutically co-formulated dosage forms. They are also recommended for stability assays and purity testing of these drugs in quality control laboratories.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01352-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142880528","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":"Utilizing machine learning-based QSAR model to overcome standalone consensus docking limitation in beta-lactamase inhibitors screening: a proof-of-concept study","authors":"Thanet Pitakbut,&nbsp;Jennifer Munkert,&nbsp;Wenhui Xi,&nbsp;Yanjie Wei,&nbsp;Gregor Fuhrmann","doi":"10.1186/s13065-024-01324-x","DOIUrl":"10.1186/s13065-024-01324-x","url":null,"abstract":"<div><p>In virtual drug screening, consensus docking is a standard in-silico approach consisting of a combined result from optimized docking experiments, a minimum of two results combination. Therefore, consensus docking is subjected to a lower success rate than the best docking method due to its mathematical nature, an unavoidable limitation. This study aims to overcome this drawback via random forest, an ensemble machine learning model. First, in vitro beta-lactamase inhibitory screening was performed using an in-house chemical library. The in vitro results were later used as a validation. Consequently, we optimized docking protocols for AutoDock Vina and DOCK6 programs. With an appropriate scoring function, we found that DOCK6 could identify up to 70% of all active molecules, double the inappropriate. Further consensus analysis reduced the success rate to 50%. Simultaneously, a false positive rate was down to 16%, which was experimentally favorable for a drug search. Finally, we trained two quantitative structure-activity relationship (QSAR) models using logistic regression as a reference model and a random forest as a test model. After combining consensus docking results, random forest-based QSAR outperformed a logistic regression by restoring the success rate to 70% and maintaining a low false positive rate of around 21%. In conclusion, this study demonstrated the benefit of using a random forest (machine learning)-based QSAR model to overcome a standard consensus docking limitation in beta-lactamase inhibitor search as a proof-of-concept.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01324-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142859461","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":"Docking‑based virtual screening of BRD4 (BD1) inhibitors: assessment of docking methods, scoring functions and in silico molecular properties","authors":"Junmin Dong,&nbsp;Xiaohua Hao","doi":"10.1186/s13065-024-01362-5","DOIUrl":"10.1186/s13065-024-01362-5","url":null,"abstract":"<div><p>To enhance the accuracy of virtual screening for bromodomain-containing protein 4 (BRD4) inhibitors, two docking protocols and seven scoring functions were compared. A total of 73 crystal structures of BRD4 (BD1) complexes were selected for analysis. Firstly, docking was carried out using both the LibDock and CDOCKER methods. The CDOCKER protocol was shown to be more effective based on the root mean square deviation (RMSD) values (in Å) between the docking positions and the co-crystal structures, achieving a docking accuracy rate of 86.3%. Then, among the various scoring functions (LigScore1, LigScore2, PLP1, PLP2, PMF, PMF04 and Ludi3), PMF showed the highest correlation with inhibition constants (r² = 0.614), while Ludi3 scored lowest (r² = 0.266). Finally, using ligand descriptors from PubChem, a strong correlation (r² &gt; 0.5) with inhibition constants for heavy atom count was found. Based on these comprehensive evaluations, the PMF scoring function emerged as the best tool for docking-based virtual screening of potential BRD4 (BD1) inhibitors. And the correlation between molecular properties and BRD4 (BD1) ligands also provided information for future design strategies.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01362-5","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844994","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":"The antibacterial and anti-biofilm effects of novel synthetized nitroimidazole compounds against methicillin-resistant Staphylococcus aureus and carbapenem-resistant Escherichia coli and Klebsiella pneumonia in vitro and in silico","authors":"Elham Zarenezhad,&nbsp;Esmaeil Behmard,&nbsp;Raziyeh Karami,&nbsp;Somayeh Behrouz,&nbsp;Mahrokh Marzi,&nbsp;Abdolmajid Ghasemian,&nbsp;Mohammad Navid Soltani Rad","doi":"10.1186/s13065-024-01333-w","DOIUrl":"10.1186/s13065-024-01333-w","url":null,"abstract":"<div><p>The antibiotic resistance and biofilm formation by bacterial pathogens has led to failure in infections elimination. This study aimed to assess the antibacterial and anti-biofilm properties of novel synthesized nitroimidazole compounds (<b>8a–8o</b>). In this study, nitroimidazole compounds were synthesized via the A3 coupling reaction of sample substrates in the presence of copper-doped silica cuprous sulfate (CDSCS). Fifteen and two carbapenemase producing <i>Escherichia coli</i> and <i>Klebsiella pneumonia</i> (CP-<i>E. coli</i> and CP-<i>K. pneumonia</i>, respectively) and one methicillin-resistant <i>Staphylococcus aureus</i> (MRSA) and one methicillin-susceptible <i>S. aureus</i> (MSSA) plus standard strain of each isolate were included. The antibacterial effects of these compounds demonstrated that the lowest minimum inhibitory and bactericidal concentrations (MIC/MBC, respectively) levels corresponded to compound <b>8g</b> against <i>S. aureus</i> (1/2 µg/mL) and <i>K. pneumonia</i> (8/32 µg/mL) standard and clinical strains and confirmed by in silico assessment. This was comparable to those of metronidazole being 32–128 µg/mL against <i>K. pneumonia</i> and 32–64 µg/mL against <i>S. aureus</i>. In comparison to metronidazole, against CP-<i>E. coli</i>, compounds <b>8i</b> and <b>8m</b> had significantly higher antibacterial effects (p &lt; 0.001) and against CP-<i>K. pneumonia</i>, compounds <b>8a</b>–<b>8j</b> and <b>8l</b>–<b>8o</b> had significantly higher (p &lt; 0.0001) antibacterial effects. Compound <b>8g</b> exhibited significantly higher antibacterial effects against MSSA and compounds <b>8b</b> (p &lt; 0.001), <b>8c</b> (p &lt; 0.001), <b>8d</b> (p &lt; 0.001), <b>8e</b> (p &lt; 0.001) and <b>8g</b> (p &lt; 0.0001) exerted significantly higher antibacterial effects than metronidazole against MRSA. Moreover, potential anti-biofilm effects was corresponded to compounds <b>8a</b>, <b>8b</b>, <b>8c</b>, <b>8e</b>, <b>8f</b>, <b>8g</b>, <b>8i</b>, <b>8k</b>, <b>8m</b> and <b>8n</b>. Considering the antibacterial and anti-biofilm effects of novel synthesized compounds evaluated in this study, further assessments is warranted to verify their properties in vivo and clinical trials in the future.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01333-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845003","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":"Chitosan/platinum nanocubes/Mn(TPDCA)2-modified glassy carbon electrodes for the electrochemical quantification of amlodipine in unprocessed plasma samples","authors":"Saeedeh Khadivi-Derakhshan,&nbsp;Mohammad Abbasi,&nbsp;Amirhossein Akbarzadeh,&nbsp;Mahtab Pirouzmand,&nbsp;Jafar Soleymani","doi":"10.1186/s13065-024-01361-6","DOIUrl":"10.1186/s13065-024-01361-6","url":null,"abstract":"<div><p>A novel electrochemical probe is developed to detect amlodipine (AMD) in unprocessed plasma samples. The fabrication process involves the synthesis of platinum nanocubes (Pt NCs) and Mn(TPDCA)₂ complexes, which are then immobilized them onto the glassy carbon electrode (GCE) surface. The developed electrochemical probe demonstrates exceptional detection performance, with a wide dynamic range, outstanding selectivity, and commendable reproducibility. The linear range and lower limit of detection of the developed method are 53 nM-3.5 µM and 53 nM, respectively. Electrochemical experiments have been conducted to study the kinetics of electrooxidation on the modified electrode, revealing that the process is diffusion-controlled. Furthermore, method validation studies are performed to assess the accuracy, precision, and selectivity of the sensor, demonstrating excellent performance in all these aspects. Consequently, it can be concluded that the sensor is highly suitable for practical applications in drug analysis.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01361-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845001","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}