BMC ChemistryPub Date : 2025-07-02DOI: 10.1186/s13065-025-01520-3
Chungang Zhang, Chao Xie, Zitong Qiao
{"title":"How can the leakage phenomenon of gelatin-based soft capsule shells be estimated?","authors":"Chungang Zhang, Chao Xie, Zitong Qiao","doi":"10.1186/s13065-025-01520-3","DOIUrl":"10.1186/s13065-025-01520-3","url":null,"abstract":"<p><p>The objective of this experiment was to provide a method for estimating the leakage stability of gelatin-based soft capsule shells during storage. The equilibrium moisture content of the soft capsules increases with temperature and humidity. Through FTIR spectroscopy and SEM images, it was found that the leakage phenomenon was actually due to the swelling of gelatin rather than chemical changes. Furthermore, based on the analysis of hygroscopic kinetics and macromechanics, the relationship between the rate of mass change and mechanical properties over time was investigated and the moisture absorption capacity and mechanical failure time of the soft capsules were evaluated. Importantly, the Arrhenius equation and the generalized Eyring model were established, which successfully estimated when leakage occurs under various storage conditions. The proposed models will provide valuable estimative information about the shelf life of soft capsule shells.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"181"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224627/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551599","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}
BMC ChemistryPub Date : 2025-07-02DOI: 10.1186/s13065-025-01547-6
Sara Nemati, Amir Sadeghi, Seyyed Mehdi Khoshfetrat, Hanieh Mohammad Rahimi, Kobra Omidfar, Hamed Mirjalali
{"title":"Development and synthesis of DNA-based label-free electrochemical biosensor for detection of Enterocytozoon bieneusi using screen-printed gold electrode.","authors":"Sara Nemati, Amir Sadeghi, Seyyed Mehdi Khoshfetrat, Hanieh Mohammad Rahimi, Kobra Omidfar, Hamed Mirjalali","doi":"10.1186/s13065-025-01547-6","DOIUrl":"10.1186/s13065-025-01547-6","url":null,"abstract":"<p><p>Microsporidia are a large group of obligate intracellular parasites. In this study, a label-free electrochemical genosensor was developed to detect Enterocytozoon bieneusi using specific probe and electrode substrate, Mxene-Ti3C2/AuNPs/PDA. A 5' thiol-modified DNA probe, targeting 16S like ribosomal RNA (rRNA) gene of E. bieneusi, was designed. The Ti3C2-AuNPs-PDA nanocomposite was synthesized. The surface modification of the screen-printed gold electrodes (SPGE) was characterized by cyclic voltammetry (CV) and differential pulse voltammograms (DPVs) electrochemical methods. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), fourier transform infrared spectroscopy (FTIR), and energy dispersive X-ray analysis (EDX or EDS) were employed to analyze the nanocomposites. The functional groups of Ti3C2/AuNPs/PDA nanocomposite were characterized using FT-IR spectroscopy. The SEM analysis revealed a layered accordion-like architecture of Ti3C2. The TEM image confirmed the deposition of composite on the substrates. The EDS mapping showed the elemental content of AuNPs, Ti3C2/AuNPs, and Ti3C2/AuNPs/PDA. A decrease in the peak of the current values was seen after adding E. bieneusi DNA, confirming formation of DNA-ssDNA complex. A limit of detection (LoD) of 0.06 pg mL-1 was obtained with a linear detection range 0.1-10 <sup>4</sup> pg mL-1. The integration of Ti3C2 and AuNPs not only facilitates the effective immobilization of DNA, but also improves the overall electron transfer kinetics. In addition, the developed genosensor demonstrated excellent sensitivity and selectivity with a low LoD of 0.06 pg mL-1.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"184"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225109/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551581","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}
BMC ChemistryPub Date : 2025-07-02DOI: 10.1186/s13065-025-01534-x
Xiaoyu Yang, Wanling Lin, Yushang Zhao, Chaoyue Zhao, Fei Zhou, Dong Wang, Zhihong Yue, Lin Pei, Mei Jia, Bin Cao, Lin-Lin Cao, Hui Wang
{"title":"Development and validation of a LC-MS/MS method for the simultaneous determination of simnotrelvir and ritonavir in human serum and bronchoalveolar lavage fluid.","authors":"Xiaoyu Yang, Wanling Lin, Yushang Zhao, Chaoyue Zhao, Fei Zhou, Dong Wang, Zhihong Yue, Lin Pei, Mei Jia, Bin Cao, Lin-Lin Cao, Hui Wang","doi":"10.1186/s13065-025-01534-x","DOIUrl":"10.1186/s13065-025-01534-x","url":null,"abstract":"<p><p>\"Xiannuoxin\" (simnotrelvir/ritonavir) is a novel anti-severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) drug developed in China, which plays an antiviral role by inhibiting 3C-like protease (3CL<sup>pro</sup>). At present, it has been put into clinical use, while a simple, accurate and sensitive detection method is urgently needed for the quantification of simnotrelvir/ritonavir in human serum and bronchoalveolar lavage fluid (BALF) to ensure safe and efficacious antiviral therapeutics. In this study, we developed a liquid chromatography tandem mass spectrophotometry (LC-MS/MS) method for the simultaneous determination of simnotrelvir, ritonavir and urea concentrations in human serum and BALF samples. Prior to LC-MS/MS analysis, a user-friendly, one-step pre-analytical process was conducted, followed by a rapid chromatographic run lasting 3 min. This was then succeeded by positive and negative electrospray ionization and detection using a triple quadrupole tandem mass spectrometer in the multiple reaction monitoring mode. Subsequently, the LC-MS/MS method underwent a comprehensive validation in aspects such as sensitivity (LoQs of 2.5 ng/mL, 0.1 ng/mL, and 1 μg/mL for simnotrelvir, ritonavir and urea), linearity, carryover, precision, trueness (recovery rates of simnotrelvir, ritonavir and urea were between 85 and 115%), matrix effect (within 85-115%) and stability (stable for 72 h at room temperature). The validation results demonstrated that this LC-MS/MS method was robust and reliable. Notably, we can use the urea dilution correction method to calculate the concentrations of simnotrelvir and ritonavir in epithelial lining fluid (ELF), which is of great significance for evaluating the effectiveness and safety of antiviral drug treatment.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"180"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224748/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551582","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}
BMC ChemistryPub Date : 2025-07-02DOI: 10.1186/s13065-025-01525-y
Pervaiz Ali Channar, Mohammad Y Alshahrani, Aamer Saeed, Syeda Abida Ejaz, Hafiz Muhammad Attaullah, Sajid Ali Channar, Sher Qadir, Qamar Abbas, Ulrich Flörke, Tuncer Hökelek
{"title":"Efficient synthesis of N-(ethylcarbamothioyl)-1-naphthamide: X-ray structure, Hirshfeld surface analysis, DFTs, and molecular modelling investigations as selective inhibitor of alkaline phosphatase.","authors":"Pervaiz Ali Channar, Mohammad Y Alshahrani, Aamer Saeed, Syeda Abida Ejaz, Hafiz Muhammad Attaullah, Sajid Ali Channar, Sher Qadir, Qamar Abbas, Ulrich Flörke, Tuncer Hökelek","doi":"10.1186/s13065-025-01525-y","DOIUrl":"10.1186/s13065-025-01525-y","url":null,"abstract":"<p><p>Naphthyl Thiourea based derivative N-(ethylcaramothbioyl)-1-naphthamide (NA-MT) was synthesized by freshly prepared 1-naphthoyl isothiocyanate with ethyl amine to afford the products (NA-MT) high purity and characterized via spectroscopic techniques including FTIR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, elemental and HRMS analysis and single crystal X-ray diffraction. In-vitro analysis showed that the compound (NA-MT) possesses potent inhibitory effect with IC<sub>50</sub> = 9.875 ± 0.05 surpassing its reference inhibitor L-phenyl alanine (IC<sub>50</sub> = 80.2 ± 1.1) against cIAP. Additionally, the synthesized derivative (NA-MT) underwent an in-depth analysis of its electronic properties and reactivity using Density Functional Theory (DFT) calculations. Evaluations using SwissADME revealed the compound (NA-MT) possess acceptable physicochemical attributes, such as solubility and drug-likeness. Molecular docking studies demonstrated the compound (NA-MT) exhibit strong binding affinities to cIAP, which were further validated via Molecular Dynamics (MD) simulations. These integrated experimental and computational tools highlight the potential therapeutic uses of the synthesized compound, and pave the way for the development of novel pharmacologically active Alkaline phosphatase inhibitors with diverse applications.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"182"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225141/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551598","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":"Influence of natural deep eutectic solvent pretreatment on the yield and composition of essential oil derived from Cyperi Rhizoma.","authors":"Chuanhua Feng, Ru Yuan, Xiaolin Tang, Jian Zhou, Ying Kong, Huiling Guo, Yaokun Xiong, Jinfang Hu","doi":"10.1186/s13065-025-01524-z","DOIUrl":"10.1186/s13065-025-01524-z","url":null,"abstract":"<p><p>This study systematically investigated the effect of hydrodistillation (HD) on the yield of essential oil derived from Cyperi Rhizoma following ultrasonic pretreatment using natural deep eutectic solvents (NADES<sub>S</sub>) as the medium. The parameters for ultrasonic pretreatment were analyzed using single-factor experiments and response surface methodology (RSM) to optimize the yield of essential oil. The findings indicated that the ideal settings for ultrasonic pretreatment were as follows: The water content of NADES-5, with a molar ratio of lactic acid to choline chloride of 3.25:1, was 38.6%. The ultrasonic treatment duration was 42.0 min, the ultrasonic power was 73.0 W, and the actual essential oil yield attained 1.341%. Scanning electron microscopy (SEM) analysis revealed that the application of NADES-5 as the extraction medium resulted in considerable degradation of the powder's composition, as evidenced by the presence of numerous tiny pores on the surface. This suggested that NADES-5 enhanced permeability and exerted an erosive impact, efficiently dismantling the plant cell wall. Gas chromatography-mass spectrometry (GC-MS) analysis identified 33 distinct components in the essential oil extracted via HD following ultrasonic pretreatment using NADES-5 as the solvent. This study illustrated that employing NADESs as the medium for ultrasonic pretreatment markedly improved the yield of essential oil derived from Cyperi Rhizoma, presenting a novel approach for effective essential oil extraction.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"185"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12225253/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551600","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 novel trans-2,3-dihydrofuran-pyrazole conjugates through molecular hybridization: molecular docking insights and evaluation of anti-inflammatory and anti-malarial activities.","authors":"Ginna Kumari, Priyanka Rani, Sudeep Dhillon, Mamta Chahal, Binesh Kumar, Jai Devi, Deepak Kumar Aneja, Mayank Kinger","doi":"10.1186/s13065-025-01438-w","DOIUrl":"10.1186/s13065-025-01438-w","url":null,"abstract":"<p><p>A series of some new trans 2,3-dihydrofuran-linked pyrazole hybrids were synthesized from a convenient one-pot methodology. This procedure employs a sequential one-pot, two-step tandem reaction starting from pyridine, formylpyrazole, dimedone, and phenacyl bromide, with triethylamine serving as the base and proceeds efficiently in acetonitrile. The recently synthesized compounds were characterized through <sup>1</sup>H and <sup>13</sup>C NMR, Mass and IR spectroscopy and evaluated for their anti-inflammatory and anti-malarial potentials. Among the evaluated compounds, the derivative 4l, featuring a bromo group on the acetylphenyl and a methoxy group on the formylpyrazole phenyl ring, demonstrated potent anti-inflammatory activity with an IC<sub>50</sub> value of 7.12 ± 0.03 μM. This potency was comparable to that of the standard drug diclofenac sodium (IC<sub>50</sub> = 6.44 ± 0.02 μM). Additionally, 4l exhibited moderate anti-malarial properties with an IC<sub>50</sub> value of 1.66 ± 0.04 μM, with respect to the reference drug quinine (IC<sub>50</sub> = 0.26 ± 0.03 μM). Molecular docking studies were also performed to observe molecular interaction between the synthesized molecules and Enoyl-acyl-carrier-protein reductase (PDB ID: 1NHG) and Cyclooxygenase-2 inhibitors (3LN1). These studies provided valuable insights into the binding modes and affinities of the synthesized compounds, which may inform the design of future therapeutic agents.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"179"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224374/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551601","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":"Understanding the interactions of residual chemical fertilizers with vitamin B3 via conductometric and spectroscopic studies.","authors":"Prachiprava Mohapatra, Tanika Dutta, Siddhartha Panda, Sulochana Singh, Malabika Talukdar","doi":"10.1186/s13065-025-01551-w","DOIUrl":"10.1186/s13065-025-01551-w","url":null,"abstract":"<p><p>This work aims to provide a basic understanding of how the excessive use of chemical fertilizers affects the nutrition levels of soil, plants, green vegetables and fruits. While the plant can initially \"withstand\" the excess fertilizer through increased protein synthesis; the remaining is accumulated in the form of nitrates and high nitrate concentrations in edible tissues of plants can pose health risks, such as affecting the oxygen-carrying capacity of blood in humans or animals. Objective of this work is to understand various molecular interactions occurring between different solution-components with each other and with water. The present study is based on conductometric evaluation of a ternary system of vitamin B<sub>3</sub> (Nicotinamide, NAD) and fertilizers (Potassium Chloride, KCl and Diammonium hydrogen phosphate, DAP) in aqueous medium with varying concentration within a temperature range of 293.15 to 313.15 K. The conductivity data has been used to compute molar conductance <math><mrow><mo>(</mo> <msub><mo>⋀</mo> <mi>m</mi></msub> <mo>)</mo></mrow> </math> and Walden factor <math><mrow><mo>(</mo> <msubsup><mo>⋀</mo> <mrow><mi>m</mi></mrow> <mn>0</mn></msubsup> <msub><mi>η</mi> <mn>0</mn></msub> <mo>)</mo></mrow> </math> to understand the conducting behaviour of the experimental solutions. Thermodynamic parameters like changes in Gibbs free energy ( <math> <msup><mrow><mi>Δ</mi> <mi>G</mi></mrow> <mn>0</mn></msup> </math> ), enthalpy ( <math> <mrow> <msup><mrow><mi>Δ</mi> <mi>H</mi></mrow> <mn>0</mn></msup> <mrow><mo>)</mo></mrow> </mrow> </math> and entropy <math> <mrow> <msup><mrow><mo>(</mo> <mi>Δ</mi> <mi>S</mi></mrow> <mn>0</mn></msup> <mrow><mo>)</mo></mrow> </mrow> </math> for ion association were calculated to understand the feasibility and spontaneity of the process. As charged particles need to overcome an energy barrier to migrate through the solution, activation energy for charge mobility is also estimated. These parameters were qualitatively correlated with changes in structure of water that occurs when nicotinamideinteracts with <math><mrow><mi>D</mi> <mi>A</mi> <mi>P</mi> <mo>/</mo> <mi>K</mi> <mi>C</mi> <mi>l</mi></mrow> </math> in aqueous medium.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"183"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224740/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551602","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}
BMC ChemistryPub Date : 2025-07-02DOI: 10.1186/s13065-025-01573-4
Song Bai, Miaohe Zhang, Rong Wu, Suran Wan, Lijun Chen, Shouying Tang, Xian Wei, Shuang Feng, Miao Li
{"title":"Design, synthesis and anti-plant-bacterial (Xoc, Xac, Psa) activity of coumarins derivatives containing amide and sulfonamide moieties.","authors":"Song Bai, Miaohe Zhang, Rong Wu, Suran Wan, Lijun Chen, Shouying Tang, Xian Wei, Shuang Feng, Miao Li","doi":"10.1186/s13065-025-01573-4","DOIUrl":"10.1186/s13065-025-01573-4","url":null,"abstract":"<p><p>In this study, coumarin derivatives containing amide and sulfanilamide moieties were designed and synthesized, and their antibacterial activities were systematically evaluated. Among the synthesised compounds, compound A7 exhibited good inhibitory activity against Psa, with an EC<sub>50</sub> value of 59.4 mg/L. Compound A2 presented the most potent antibacterial effect against Xoc, with an EC<sub>50</sub> value of 43.2 mg/L. Compound A3 showed notable efficacy against Xac, with an EC<sub>50</sub> value of 53.2 mg/L. Further mechanistic studies involving scanning electron microscopy (SEM) and extracellular conductivity (EC) measurements revealed that A2 induced morphological deformation and alterations in membrane permeability alterations in Xoc cells, suggesting a potential disruption of bacterial membrane integrity. Additionally, the structure-activity relationship (SAR) of these derivatives was elucidated using 3D-QSAR model, providing insights for further structural optimization. Furthermore, the chemical reactivity of potential bioactive compounds was evaluated using density functional theory (DFT).</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"178"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12220336/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551580","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}
BMC ChemistryPub Date : 2025-07-01DOI: 10.1186/s13065-025-01561-8
A Z El-Sonbati, A A El-Bindary, N M Mansour, M M El-Zahed
{"title":"Novel bivalent transition metal complexes based on a 2-amino-3-hydroxypyridine Schiff base ligand: synthesis elucidation, antimicrobial evaluation, antioxidant and molecular docking studies.","authors":"A Z El-Sonbati, A A El-Bindary, N M Mansour, M M El-Zahed","doi":"10.1186/s13065-025-01561-8","DOIUrl":"10.1186/s13065-025-01561-8","url":null,"abstract":"<p><p>Cu(II), Co(II), Ni(II), Mn(II), and UO<sub>2</sub>(II) complexes have been prepared and studied using a Schiff base generated from 2,4-dihydroxybenzaldehyde and 2-amino-3-hydroxypyridine. Various spectroscopic methods have inferred the complexes' shape and bonding type. The Schiff base and its metal complexes were examined for antibacterial activity against bacteria including Pseudomonas aeruginosa, Bacillus cereus, Escherichia coli, and Staphylococcus aureus, as well as fungi such as Fusarium oxysporum, Aspergillus niger, and Candida albicans. The in vitro antimicrobial assay was conducted using the agar well diffusion method, minimum inhibition concentration (MIC), and minimum microbicidal concentration (MMC) tests. All prepared compounds demonstrated effective inhibition potential against the selected harmful fungi compared to their antibacterial activity. The antioxidant assay utilizing the DPPH method indicated that Mn(II), Cu(II), Co(II), and Ni(II) complexes were the most active compounds, showing DPPH radical scavenging activities of 76.2, 68.4, 65.3, and 60.1% inhibition, respectively. This study also evaluated the molecular docking performance and interaction mechanisms of the ligand and its metal complexes against three fungal targets: C. albicans (PDB ID 5V5Z), A. niger (PDB ID 3PL3), and F. oxysporum (PDB ID 1FN8). Docking scores (S), interaction energies, and refined RMSD values were calculated. Results revealed that complex (3) exhibited the strongest binding affinity against C. albicans (S = -9.28784), while complex (5) showed notable interactions with F. oxysporum. Key interactions included hydrogen bonds, π-H, and π-cation interactions, with energies reaching as low as -4.4 kcal/mol. These findings highlight the potential of metal-based complexes as antifungal agents. The results demonstrated that the Schiff base and its metal complexes possess promising antimicrobial activity, which may be beneficial for pharmaceutical and industrial applications.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"177"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12217827/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144537662","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}