Biometals最新文献

{"title":"Mechanism for the decrease of Cd uptake and transport within wheat plants in the presence of dissolved Fe(II).","authors":"Xianjie Duan, Ling Liu, Tao Lu, Ziwei Wang, Sheliang Wang, Chengshuai Liu, Guohong Qiu","doi":"10.1007/s10534-025-00697-3","DOIUrl":"https://doi.org/10.1007/s10534-025-00697-3","url":null,"abstract":"<p><p>Dissolved Fe(II) influences Cd uptake and transport within wheat plants, but the specific interaction process remains elusive. This study used synchrotron radiation technology, Fourier transform infrared spectroscopy, high-performance liquid chromatography, ion chromatography, and RT-PCR to analyze the interaction processes of Fe(II) and Cd(II) ions in the roots of wheat grown in hydroponic systems containing Cd(II). The results indicated that dissolved Fe(II) decreases Cd uptake due to rhizosphere passivation, cell wall binding or blocking, and competitive absorption and regulation. Poorly crystalline Fe(III) oxides were newly formed, which facilitated the immobilization of Cd(II) on the rhizoplane (over 78%) in a hydroponic system with 5 μmol L^-1 Cd(II). Binding of Cd(II) by cell wall depended on pectin and phosphate contents in the presence of Fe(II). Higher accumulation of lignin in the root endodermis blocked Cd(II) transport at 1000 μmol L^-1 Fe(II). The Fe(II) level influenced Cd uptake by regulating the content of rhizosphere Cd(II) ions and the expression of Cd(II) uptake genes in a hydroponic system with 5 μmol L^-1 Cd(II). The content of CaCl₂-extractable Cd(II) was decreased by 45.4% and the expression of Cd(II) uptake genes was significantly down-regulated with Fe(II) concentration increasing from 15 to 1000 μmol L^-1. In the high-concentration Cd(II) (15 μmol L^-1) system, the inhibitory effect of dissolved Fe(II) on Cd uptake decreased due to increases in rhizosphere Cd content and expression of Cd(II) uptake genes. This work suggests that dissolved Fe(II) can reduce Cd uptake of wheat plants and provides fundamental data for food security.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":""},"PeriodicalIF":4.1,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144281934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Association of combined exposure to multiple metals with comorbid obesity and myopia in the U.S. population.","authors":"Li He, Yalan Liu, Li Zhang, Ying Luo, Zhaofeng Jin","doi":"10.1007/s10534-025-00701-w","DOIUrl":"https://doi.org/10.1007/s10534-025-00701-w","url":null,"abstract":"<p><p>The objective of this study was to examine the relationships between combined metal exposure and the comorbidities of overweight/obesity (OWOB) and myopia. Data from the National Health and Nutrition Examination Survey (2001-2006) were analyzed. The sample comprised 5927 participants aged 12 years and older, with urine measurements of 11 metals obtained through inductively coupled plasma-mass spectrometry. Least absolute shrinkage and selection operator regression models were employed to evaluate the combined effects of the metals. Multivariate logistic regression models and restricted cubic spline functions assessed the connections between metal exposure and comorbidities. The findings indicated that 1290 (21.76%) of the 5927 participants exhibited both OWOB and myopia. High levels of lead (OR = 0.76, 95% CI: 0.62-0.93), platinum (OR = 0.81, 95% CI: 0.68-0.97), and uranium (OR = 0.72, 95% CI: 0.59-0.86) were associated with a reduced risk of these comorbidities (P trend < 0.05). Conversely, elevated exposure to mixed metals was linked to an increased risk of comorbidities (OR = 1.48, 95% CI: 1.23-1.77, P trend < 0.0001). Females had a higher risk of exposure to mixed metals (OR = 4.63, 95% CI: 2.63-8.16) compared to males (OR = 1.45, 95% CI: 0.74-2.82). This study offers preliminary evidence of an association between metal exposure and the comorbidity of OWOB and myopia. Although causality cannot be inferred due to the cross-sectional nature of the study, these results support further longitudinal research.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":""},"PeriodicalIF":4.1,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144265007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thymoquinone modulates oxidative stress and inflammation, correcting mercury-induced HO-1/NRF/Trx pathway disruption in experimental rat hepatorenal system: an in vivo and in silico study.","authors":"Solomon Owumi, Moses Otunla, Pelumi Akindipe, Bayode Oluwawibe, Jesutosin O Babalola, Joseph Chimezie, Uche Arunsi, Olatunde Owoeye, Adegboyega K Oyelere","doi":"10.1007/s10534-025-00699-1","DOIUrl":"https://doi.org/10.1007/s10534-025-00699-1","url":null,"abstract":"<p><p>This study evaluated the effect of thymoquinone (TQ) on the hepatorenal system of rats intoxicated with mercury (HgCl₂). Forty male Wistar rats (± 150 g) were randomised into five cohorts (n = 8) and treated for 28 consecutive days as follows: control, HgCl₂ (20 µg/L) alone, TQ (5 mg/kg) alone, HgCl₂ + TQ1 (20 µg/L + 2.5 mg/kg) and HgCl₂ + TQ2 (20 µg/L + 5 mg/kg). Subsequently, HgCl₂-induced derangement in the rats' hepatorenal function was evaluated via biochemical, oxidative, inflammatory, apoptosis biomarkers and histopathological alterations. We observed that co-treatment with TQ preserved organosomatic indices in rats deprecated by HgCl₂ treatment alone. TQ reduced hepatorenal biomarkers of toxicity-hepatic transaminases, creatine and urea-in the serum elevated in HgCl₂ alone treated rats. TQ averted HgCl₂-induced depletion of antioxidant enzymes, glutathione, and total sulfhydryl groups. TQ significantly (p < 0.05) lessened oxidative stress in the examined organs, exemplified by decreased reactive oxygen and nitrogen species, lipid peroxidation, and xanthine oxidase exacerbated by HgCl₂ alone treatment. Additionally, TQ enhanced cellular antioxidant response to oxidative stress by increases in thioredoxin, thioredoxin reductase, nuclear factor erythroid 2-related factor-2 and heme oxygenase-1 in HgCl₂ co-treated animals. Moreover, TQ alleviated HgCl₂-induced inflammation by significantly downregulating myeloperoxidase, nitric oxide, and interleukin-10 and assuaged apoptosis by decreasing caspase-3 and caspase-9 activities in the experimental rat hepatorenal system. Additionally, TQ interacted with the binding packets of Keap1 and TBK with low Kd values of 4.63 × 10⁻⁵ M and 1.54 × 10⁻⁴ M, respectively. Taken together, the findings of this study demonstrate the likely protective benefit incumbent on TQ as an antioxidant, anti-inflammatory and anti-apoptotic compound conferring protection against chemical-induced hepatorenal toxicity, including HgCl₂ in this instance.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":""},"PeriodicalIF":4.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144245597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the antitumor effects of Pd(II) complexes with nitrogen donor ligands towards breast carcinoma.","authors":"Shazia Hussain, Sara Masood, Shabeeb Hussain, Irfan Hussain, Fouzia Malik, Muhammad Nadeem Akhtar, M Naveed Zafar","doi":"10.1007/s10534-025-00702-9","DOIUrl":"https://doi.org/10.1007/s10534-025-00702-9","url":null,"abstract":"<p><p>Pd(II)-containing complexes exhibit considerable potential as therapeutic agents against cancer owing to their proficiency in selectively targeting neoplastic cells compared to cisplatin. In this context, we describe the synthesis of square planar palladium complexes of the general formula [Pd(L^1-8)₂] from imino-amido-based asymmetrical (NN) proligands (HL^1-8) and characterized based on melting point, CHN analysis, spectroscopic techniques (FT-IR, ¹H NMR, ¹³C NMR), and ESI-MS. DFT computations are employed to elucidate the characteristics of the frontier orbitals and MEP analysis. In the current investigation, the precursors, proligands, Pd(II) complexes and cisplatin were systematically assessed for their anticancer efficacy against breast carcinoma (BT-474, BT-483, and BT-459) by MTT assay. Among the compounds subjected to evaluation, the complex [Pd(L⁷)₂] demonstrated superior capacity in inhibiting the proliferation of breast cancer cells, exhibiting median inhibitory concentration (IC₅₀) values of 6.10, 9.01, and 7.20 µM than standard cisplatin (IC₅₀ = 18.70, 19.40, 19.30 µM), respectively. Cellular apoptosis assessment of [Pd(L^5-8)₂] exhibited characteristic apoptotic phenomena including membrane blebbing and DNA condensation. Furthermore, electronic spectroscopy was used to evaluate the binding modalities of complexes with CT DNA, supported by the in silico docking studies. [Pd(L⁷)₂] exhibited the mixed binding mode with a binding affinity in the range of 10⁴ M^-1.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":""},"PeriodicalIF":4.1,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vanadium 8-hydroxyquinoline derivatives in medicine: current state and future outlook.","authors":"Tahmineh Kohanfekr, Camelia Gholamrezazadeh, Hasan Ali Hosseini","doi":"10.1007/s10534-025-00683-9","DOIUrl":"10.1007/s10534-025-00683-9","url":null,"abstract":"<p><p>Vanadium complexes featuring 8-hydroxyquinoline ligands and their derivatives have emerged as a promising class of compounds with potential therapeutic applications, particularly as antimicrobial and anticancer agents. This comprehensive review offers a timely and insightful analysis of the current landscape of vanadium complexes with HQ ligand or its derivatives, whether alone or in combination with organic coligands. This review covers synthetic strategies, and mechanisms that underlie their antibacterial and anticancer activities. A significant focus of this review is the thorough evaluation of the antibacterial and anticancer properties of these complexes, providing an invaluable resource for researchers in the interdisciplinary fields of inorganic chemistry, medicinal chemistry, and drug discovery. By compiling and synthesizing the existing knowledge on vanadium-8-hydroxyquinoline (VO-8HQ) complexes, this review addresses a critical gap in the literature. Ongoing research, including rigorous preclinical and clinical evaluations, is essential for fully exploring the therapeutic potential of this promising class of metallodrugs.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":"711-736"},"PeriodicalIF":4.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143956580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of antifungal and antibiofilm activities of green synthesized silver nanoparticles against Candida glabrata.","authors":"Irshad Ahamad, Tasneem Fatma","doi":"10.1007/s10534-025-00680-y","DOIUrl":"10.1007/s10534-025-00680-y","url":null,"abstract":"<p><p>Candida glabrata is an important human fungal pathogen known to cause life-threatening infections in people with impaired immune systems. In the mouth cavities, trachea, and catheters, Candida glabrata biofilm grows unhindered and is the primary etiological factor in the pathophysiology of candidiasis, in the worst cases, this leads to systemic infections. Therefore, developing novel biofilm preventative and therapeutic agents is urgently required. Here, in the present study, an effort was made to monitor the function of silver nanoparticles (AgNPs) generated from a cyanobacterium (Anabaena variabilis) as a novel antibiofilm agent focusing on candidiasis. Anabaena variabilis cell extract was used to synthesize AgNPs, characterized by UV-visible spectroscopy. The minimum inhibitory concentration (MIC) of AgNPs was observed at 25 µg/mL in Candida glabrata. At the concentration of 2MIC of AgNPs (50 µg/mL), 67 ± 0.84% membrane permeability was noticed at the same concentration the viable cells were found at only 2.8 ± 2.0%; while in the early phase of apoptosis, were found at 15.5 ± 1.5%; and in the late phase of apoptosis, were found at 81.8 ± 4.2%, thus confirming the cell's death. Additionally, a cell-cycle study also declared the halted cycle in the S phase by increasing the number of cells. The growth inhibition assay shows that the test organism's growth steadily decreased in comparison to the control with increasing AgNPs concentrations. Additionally, in the scanning electron microscopic pictures of Candida glabrata treated with AgNPs, which exhibited deep wrinkles and deformity, confirming the cells death. At the concentrations of 2MIC of AgNPs (50 µg/mL) showed 72 ± 0.86% of biofilm inhibition and 80 ± 1.3% degradation during the biofilm study. In conclusion, all results demonstrate that AgNPs have great antifungal potential; therefore, AgNPs could be used to control biofilm produced by emerging multidrug-resistant Candida glabrata.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":"843-861"},"PeriodicalIF":4.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143787608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Concentrations of the serum long-chain omega-3 polyunsaturated fatty acids and hair mercury in men in different apolipoprotein E phenotypes.","authors":"Unna Fagerholm, Heli E K Virtanen, Tomi-Pekka Tuomainen, Jukka T Salonen, Jyrki K Virtanen","doi":"10.1007/s10534-025-00677-7","DOIUrl":"10.1007/s10534-025-00677-7","url":null,"abstract":"<p><p>Fish is a source of long-chain omega-3 polyunsaturated fatty acids (LC n-3 PUFA) and methylmercury, a toxic heavy metal, with opposite effects on cardiovascular disease risk and cognitive decline. Besides diet, the apolipoprotein E (APOE) genotype may affect LC n-3 PUFA and mercury concentrations in the body, but the evidence is inconsistent. The subjects were 1159 men aged 42-60 years, examined in 1984-1989. ANCOVA and linear regression were used in the analyses. The mean ± SD concentrations of serum eicosapentaenoic acid (EPA), docosapentaenoic acid (DPA) and docosahexaenoic acid (DHA) were 1.57 ± 0.82, 0.55 ± 0.10 and 2.45 ± 0.75%, respectively. There were no differences in LC n-3 PUFA concentrations between APOE4 carriers and non-carriers (P-values ≥ 0.60). The mean ± SD hair mercury concentration was 1.55 ± 1.3 µg/g. The concentrations were slightly higher in APOE4 carriers vs. non-carriers (difference 0.16 µg/g, 95% confidence interval = 0.01-0.32,P = 0.04). Overall, fish consumption was associated with higher hair mercury and serum EPA and DHA concentrations, but no differences in the associations were found between APOE4 carriers and non-carriers (P-interactions ≥ 0.30). Hair mercury, but not serum LC n-3 PUFA concentrations, were higher in APOE4 carriers vs. non-carriers. However, as no differences were found in the associations of fish intake with LC n-3 PUFA and mercury concentrations, the results could be due to differences in mercury accumulation.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":"807-816"},"PeriodicalIF":4.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12119700/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143630142","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Protective effects of melatonin on cadmium subcellular distribution, biochemical, and anatomical alterations in Malva parviflora roots.","authors":"Narges Rahnamaei Yahyaabadi, Parzhak Zoufan, Fatemeh Nasernakhaei","doi":"10.1007/s10534-025-00691-9","DOIUrl":"10.1007/s10534-025-00691-9","url":null,"abstract":"<p><p>Plants use various mechanisms to cope with cadmium (Cd) stress. Melatonin's impact on the root response to Cd stress, which is the first organ to detect its presence, has been less studied. This study aims to investigate the effects of melatonin pretreatment on the root strategies of Malva parviflora in response to Cd stress, focusing on the mechanisms of heavy metal tolerance. The plants, 42 days post-germination, were subjected to a 48-h pretreatment with 50 μM melatonin in a complete nutrient solution under controlled growth conditions. Following pretreatment, plants were exposed to a nutrient solution containing 50 μM Cd for 8 days. Comparative analyses were conducted on root length, weight, anatomical features, Cd content, Cd subcellular distribution, nutrient absorption, glutathione, and lignin. Melatonin pretreatment significantly enhanced root length and weight under Cd stress. It also increased the xylem and phloem area in the roots and promoted the absorption and translocation of essential nutrients such as Fe, Zn, Ca, and Mg to the shoots. Additionally, there was a marked increase in glutathione content and Cd proportion in the cell wall and organelle fractions in melatonin-pretreated roots. Notably, melatonin reduced overall plant Cd content and its translocation from roots to shoots, while decreasing root lignin content. This study demonstrates that melatonin plays an important role in managing Cd toxicity by improving morphological, anatomical, and biochemical characteristics of roots under Cd stress. The findings suggest that melatonin pretreatment can effectively alter Cd subcellular distribution, thereby mitigating its harmful effects in plants.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":"997-1017"},"PeriodicalIF":4.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143955992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Systemic inflammation mediates the relationship between urinary cadmium and chronic cough risk: findings based on multiple statistical models.","authors":"Jun Wen, Changfen Wang, Ranyang Liu, Rongjuan Zhuang, Yan Liu, Yishi Li, Shuliang Guo","doi":"10.1007/s10534-025-00690-w","DOIUrl":"10.1007/s10534-025-00690-w","url":null,"abstract":"<p><p>Epidemiological research examining the relationship between urinary cadmium and the risk of chronic cough remains scarce. This study included 2965 participants for a cross-sectional study from the NHANES. The weighted quantile sum (WQS) regression, bayesian kernel machine regression (BKMR), machine learning models (support vector machines, random forests, decision trees, and XGBoost), restricted cubic spline (RCS), and logistic regression were applied to comprehensively evaluate the performance of urinary metals in predicting chronic cough risk. Finally, the mediation effect model was employed to evaluate the role of systematic inflammation in the relationship between urinary cadmium and the risk of chronic cough. Urinary cadmium correlated with an increasing risk of chronic cough in the multivariate logistic regression model (OR: 2.83, 95% CI: 1.60-4.99). Both the WQS regression and BKMR consistently suggested a positive relationship between urinary mixed metal and chronic cough risk. Among the four machine learning models used to evaluate urinary metals and the risk of chronic cough, the random forests model showed better predictive performance (AUC = 0.69). The random forests suggested that the top five important indicators for predicting chronic cough risk were urinary cadmium, thallium, molybdenum, cesium, and uranium. Finally, the mediation effect model suggested that the systematic inflammation (lymphocytes: 4.24%, systemic immune inflammation index: 5.11%) partially mediated the relationship between urinary cadmium and chronic cough risk. This study discovered that urinary cadmium was elevated in correlation with the increasing risk of chronic cough. Systematic inflammations may partially mediate this association. Improving exposure to urinary cadmium may reduce the risk of chronic cough.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":"983-995"},"PeriodicalIF":4.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143957031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization, biological evaluation and molecular docking of a Schiff base ligand and its metal complexes.","authors":"Elsayed M AbouElleef, Rania A Saad, M A Diab, M M El-Zahed, A Z El-Sonbati, Sh M Morgan","doi":"10.1007/s10534-025-00688-4","DOIUrl":"10.1007/s10534-025-00688-4","url":null,"abstract":"<p><p>Condensation of 2,3-diaminopyridine with 2,4-dihyrodybenzaldehyde yielded a 4,4'-[(1E,1 ~ E)-(pyridine-2,3-diyl)bis(azanylylidene)]bis(methanylylidene)bis(benzene-1,3-diol) monobasic tridentate Schiff base ligand (HL) with an ONN donor sequence. Elemental analyses, conductivity tests, magnetic susceptibility data, FT-IR, UV-vis spectra, x-ray diffraction, and mass spectrum data of the ligand and its complexes were used for the characterization of the structures. Computational HF/3-21G calculations were performed to optimize their geometrical structures and assess their HOMO-LUMO energy gaps. The low molar conductance of the complexes indicates that they are not electrolytic. From the spectrophotometric and gravimetric analyses, the complexes (2-4) are in the ratio of 1:2, while complexes (1 & 5) (1:1) metal to ligand. 2,3-Diaminopyridine, 2,4-dihydroxybenzaldehyde, ligand (HL) and its complexes were screened for antibacterial and antifungal activities against some bacterial (Enterococcus faecalis, Salmonella typhi, and Staphylococcus epidermidis) and fungal isolates (Aspergillus flavus, Alternaria solani, and Candida albicans). The result reveals that 2,4-dihyrodybenzaldehyde has the strongest antibacterial activity among the other compounds followed by Mn(II) complex. The antimicrobial activity increases by increasing the compound concentration. To assess the inhibitory impact of ligand and its complexes on binding sites of B. cereus (PDB ID: 1FEZ), S. epidermidis (PDB ID: 3KP7), E. faecalis (PDB ID: 5V5U) and S. typhi (PDB ID: 5V2W) proteins, molecular modeling has been implemented offer a fresh concept for medication design. Molecular docking studies confirmed strong binding interactions between the metal complexes and bacterial proteins, validating their biological potential. These findings demonstrate the promising antimicrobial properties of Schiff base metal complexes, making them potential candidates for pharmaceutical and medicinal applications.</p>","PeriodicalId":491,"journal":{"name":"Biometals","volume":" ","pages":"935-963"},"PeriodicalIF":4.1,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143957697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}