Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献

{"title":"Assessing the role of zinc in the structure-stability-activity paradigm of bacteriophage T7 endolysin","authors":"Manikyaprabhu Kairamkonda ,&nbsp;Khushboo Gulati ,&nbsp;Sandra Jose ,&nbsp;Mayur Ghate ,&nbsp;Harshi Saxena ,&nbsp;Meenakshi Sharma ,&nbsp;Krishna Mohan Poluri","doi":"10.1016/j.saa.2025.126466","DOIUrl":"10.1016/j.saa.2025.126466","url":null,"abstract":"<div><div>Inorganic cofactors, such as zinc, contribute to enzymatic reactions, protein folding, and enzyme stability. T7 endolysin or T7 lysozyme (T7L), a zinc-dependent amidase involved in the lysis of bacterial cell walls, has great potential for applications in biotechnology and medicine. The present study provides an in-depth analysis of the structure stability and catalytic features of T7L, focusing on the comparison of its Apo and Holo forms using turbidimetric assay, circular dichroism, fluorescence spectroscopy, nuclear magnetic resonance (NMR) spectroscopic methods and molecular dynamics simulations. T7L Apo and T7L Holo forms showed moderate structural differences in the secondary structure; hydrophobic exposure was observed at the tertiary level. Chemical denaturation studies indicated higher stability in T7L Holo compared to the Apo form. The pH-dependent NMR analyses implied the protective role of zinc in the Holo form at lower pH levels, down to pH 5. The turbidimetric assay further revealed the affirmative role of zinc as a cofactor for its amidase activity. Molecular dynamics simulation studies further ally with these results, demonstrating the secondary conformational stability of T7L Holo compared to the Apo form. T7L Holo exhibits dynamic interactions with the solvent water, underlining the flexible arrangements of bonds that drive the enhanced catalytic function of T7L Holo. These results provide insights into protein enzymology, emphasizing the crucial influence of cofactors on enzymatic reactions and protein stability. The distinct features of structure-stability-activity between Apo and Holo forms of T7L under various conditions pave the way for the development of strategies based on T7 endolysin to combat microbial resistance.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126466"},"PeriodicalIF":4.3,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mid-infrared spectroscopic identification of the right-fermented Baiyaojian for pulmonary inflammation therapy","authors":"Yunpeng Qi,&nbsp;Yingbo Hu,&nbsp;Jianbo Chen,&nbsp;Ling Dong","doi":"10.1016/j.saa.2025.126460","DOIUrl":"10.1016/j.saa.2025.126460","url":null,"abstract":"<div><div>Baiyaojian is a product co-fermented from Chinese gallnut, tea leaves, and distillers’ grains. Baiyaojian shows a significant therapeutic effect in the treatment of pulmonary inflammation. In the process of fermentation, the content of components in Baiyaojian changes all the time, resulting in different anti-inflammatory effects. As a fermentation drug, the time of fermentation plays a decisive role in the efficacy and quality standards of Baiyaojian. Therefore, the determination of the right endpoint of the fermentation time is the primary quality standard for the fermentation of Baiyaojian. In this study, the best fermentation time of Baiyaojian was determined by mid-infrared (MIR) spectroscopy and high-performance liquid chromatography (HPLC), combined with the in vitro anti-inflammatory effect of Baiyaojian. MIR spectra showed that organic compounds such as tannins were gradually decomposed into gallic acid during fermentation, and Baiyaojian with different fermentation days could be clearly distinguished in the PCA score map of MIR; HPLC showed that tannins and gallic acid derivatives were decomposed during fermentation, and the content of gallic acid continued to increase; Cell activity, NO, ROS, inflammatory factors and mRNA expression levels of inflammatory factors clearly showed that with the increase of fermentation days, the anti-inflammatory effect of Baiyaojian was significantly improved, which means Baiyaojian has a good prospect in the treatment of respiratory diseases. Meanwhile, MIR spectroscopy can identify the right-fermented Baiyaojian simply and rapidly.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126460"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Naphthalimide-based luminogens with bright aggregative-state emission: High-contrast blue-shift mechanofluorochromism and application in ink-free secure information storage","authors":"Kaixin He ,&nbsp;Jingjing Wu ,&nbsp;Yong Jiang ,&nbsp;Yuling Jiang ,&nbsp;Hai-feng He ,&nbsp;Shouzhi Pu ,&nbsp;Zhao Chen","doi":"10.1016/j.saa.2025.126424","DOIUrl":"10.1016/j.saa.2025.126424","url":null,"abstract":"<div><div>In recent decades, with the advancement of the field of organic luminescent materials, mechanofluorochromic materials with aggregation-induced emission (AIE) properties have become a pioneering research hotspot due to their excellent photophysical properties and wide range of applications. Herein, a series of carbazole-naphthalamide (<strong>CN-R</strong>) type derivatives containing different benzene ring substituents and their isomers were designed and synthesized. The fluorescence of the donor–acceptor type derivatives could be modulated through the introduction of diverse benzene ring substituents. <strong>CN_me-OCH₃</strong> demonstrated excellent AIE activity and a remarkable 74 nm force-induced fluorescence blue shift. Other compounds exhibited AIE or aggregation-induced emission enhancement (AIEE) properties. This innovative structural regulation strategy enables the design of organic materials with multiple photophysical properties. Moreover, the application of <strong>CN_me-OCH₃</strong> in ink-free security information storage provides a new way to curb the increasingly serious counterfeiting phenomenon.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126424"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144146760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A unique core–shell nanoreactor sSiO2@CeO2/Pt@mSiO2 as artificial nanozyme for ultra-sensitive detection of ascorbic acid and alkaline phosphatase activity","authors":"Tongkai Ji,&nbsp;Jiaojiao Li,&nbsp;Chaonan Jiao,&nbsp;Jing Wang,&nbsp;Xingwei Cai","doi":"10.1016/j.saa.2025.126459","DOIUrl":"10.1016/j.saa.2025.126459","url":null,"abstract":"<div><div>The core–shell nanoreactor with unique structure (such as a protective shell, a fixed or movable core, and the void space between the core and the shell) and adjustable function has attracted great attention in the field of catalysis. In this work, a novel core–shell nanoreactor sSiO₂@CeO₂/Pt@mSiO₂ was designed and exploited as nanozyme in biosensing applications. The sSiO₂@CeO₂/Pt@mSiO₂ demonstrated improved peroxidase-like performance on account of the unique structure and the synergetic effect between CeO₂ and Pt. Based upon the peroxidase-like activity of sSiO₂@CeO₂/Pt@mSiO₂, a colorimetric essay was developed for the ultrasensitive sensing of ascorbic acid (AA) owing to the excellent reducibility of AA. It was found that the absorbance of the oxidized TMB (ox-TMB) at 652 nm exhibited good linearity towards the concentration of AA in the range of 0–30 μM with the limit of detection as low as 16.4 nM. Furthermore, an enzyme cascade-triggered colorimetric reaction for the detection of alkaline phosphatase (ALP) was built on the basis of the excellent peroxidase-like activity of sSiO₂@CeO₂/Pt@mSiO₂. ALP can catalyze the hydrolysis of AAP to produce AA, and the in situ generated AA can initiate the reduction of the ox-TMB produced in the system of sSiO₂@CeO₂/Pt@mSiO₂-H₂O₂-TMB. The assay for the colorimetric sensing of ALP exhibited superior performance as compared to other methods with linear response of 5 × 10^-4–1.4 U L^-1 and lower detection limit of 9.3 × 10^-4 U L^{- 1}. This study not only provides a method to fabricate a nanozyme with high performance, but also offered a simply and ultrasensitive assay for the colorimetric analysis of AA and ALP.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126459"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A simple and rapid preparation of Au-Ag alloy nanourchins flexible membrane for ultrasensitive SERS detection of microplastics in water environment","authors":"Runzi Zhang ,&nbsp;Lian Zhang ,&nbsp;Shunbi Xie ,&nbsp;Xiaoyu Yang ,&nbsp;Yao Liu ,&nbsp;Mengjun Wang ,&nbsp;Yi He","doi":"10.1016/j.saa.2025.126451","DOIUrl":"10.1016/j.saa.2025.126451","url":null,"abstract":"<div><div>Microplastic (MP) pollution has emerged as a significant environmental concern in aquatic ecosystems. Consequently, the development of rapid, sensitive, and efficient methods for microplastic detection is of paramount importance. This study presents a novel Au-Ag alloy nano-sea urchin (AAA-NUs) flexible membrane fabricated via a straightforward vacuum filtration technique. This membrane demonstrates high efficiency in enriching and detecting polyvinyl chloride (PVC) and polyethylene (PE) microplastics in water samples. Initially, an asymmetric seed-mediated growth method was employed to synthesize AAA-NUs with numerous sharp tips and rough surface morphologies, thereby creating abundant nano-interstices that enhance surface-enhanced Raman scattering (SERS) signals effectively. Subsequently, by employing a straightforward vacuum filtration technique, a substantial quantity of AAA-NUs can be rapidly and uniformly deposited onto the polytetrafluoroethylene (PTFE) membrane. This process facilitates the formation of stable surface-enhanced Raman scattering (SERS) “hotspots,” thereby significantly improving the sensitivity of the sensor. When water containing PE and PVC microplastics passes through the AAA-NUs membrane, these microplastics are captured efficiently. Leveraging the outstanding SERS enhancement of the AAA-NUs flexible membrane, this method achieves a low limit of detection (LOD) of 0.269 μg/mL and 0.373 μg/mL for PE and PVC, which was reduced by 1–2 orders of magnitude compared to conventional SERS substrates. With the growing prevalence of portable Raman spectrometers, this technology holds substantial promise for water quality assessment.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126451"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of marine microplastics by laser-induced fluorescence spectroscopy: 1-Dimensional convolutional neural network and continuous convolutional model","authors":"Liu Zhijian,&nbsp;Sun Lanjun,&nbsp;Meng Xiongfei,&nbsp;Huang Shuhan,&nbsp;Li Le","doi":"10.1016/j.saa.2025.126450","DOIUrl":"10.1016/j.saa.2025.126450","url":null,"abstract":"<div><div>Marine microplastic pollution is a serious threat to ecosystems and human health, and its identification is of great significance for determining the source and extent of pollution. Conventional methods such as Fourier transform infrared (FTIR) spectroscopy and Raman spectroscopy are effective but they are time-consuming and their equipment is expensive. Laser induced fluorescence can reflect the molecular structure through the fluorescence characteristics of aromatic groups and hydrocarbon chains. This method has the characteristics of non-destructive, rapid and efficient, which can be used for the identification of microplastics. This study investigated 2400 LIF spectra of six types of marine microplastics excited by a 405 nm laser. A 1-dimensional convolutional neural network (1D-CNN) and an optimized continuous convolution (Cont-conv) model were used for classification. The accuracy of 1D-CNN is 97.5 %, demonstrating good performance, while the accuracy of the Cont-conv model can reach up to 99.5 %. The results show that the Cont-conv model effectively enhances the model’s ability to extract features through continuous convolution operations and achieves faster convergence. CNN models trained on commercial microplastic samples were applied to the identification of field-collected marine microplastics, and also achieved good results. This study presents an innovative and efficient automated classification method for the detection of marine MPs, which offers the potential for integration with portable devices.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126450"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-Click solvatochromism Analysis: The SolvatoChrom web tool","authors":"Alexander A. Ksenofontov,&nbsp;Elena V. Antina","doi":"10.1016/j.saa.2025.126455","DOIUrl":"10.1016/j.saa.2025.126455","url":null,"abstract":"<div><div>Correlation analysis of the effect of solvent solvation parameters on the spectral properties of compounds is an important task, as it helps interpret the experimentally observed sensitivity of spectral characteristics to the solvate environment. Most often, classical statistical analysis tools are used for correlation analysis, but their main drawbacks include limited automation and a non-user-friendly interface. To address these issues, we have developed SolvatoChrom (<span><span>http://solvatochrome.isc-ras.ru/</span><svg><path></path></svg></span>), a publicly available web tool for automated simple (SLR) and multiple (MLR) linear regression analysis of the effect of solvent solvation parameters on the spectral characteristics of compounds. We hope that SolvatoChrom web tool will enable researchers to significantly accelerate the processing of large volumes of spectral data while minimizing the risk of errors.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126455"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new SERS substrate: Ag-nanoparticles immobilized on glass for rapid scale inhibitor determination − Theoretical and experimental approach","authors":"Pedro F.F. Araujo,&nbsp;Rafael S. Fernandes,&nbsp;Onézimo F.M. Neto,&nbsp;Edgard Flauzino,&nbsp;Miguel A.F. de Souza,&nbsp;Rosangela C. Balaban","doi":"10.1016/j.saa.2025.126442","DOIUrl":"10.1016/j.saa.2025.126442","url":null,"abstract":"<div><div>This study introduces an innovative approach for the rapid detection of scale inhibitors, with a focus on aminotris-(methylene phosphonic acid) (ATMP), a compound critical to petroleum industry operations. The traditionally employed technique of inductively coupled plasma optical emission spectrometry (ICP OES) requires expensive equipment and skilled personnel and is labor-intensive and time-consuming. In contrast, we propose using silver nanoparticles (AgNPs) immobilized on a glass substrate to enhance Raman spectroscopy through the Surface-Enhanced Raman Scattering (SERS) effect. Characterization of the AgNPs via Dynamic Light Scattering (DLS) revealed an average hydrodynamic diameter of 43 nm. Additionally, a computational analysis of the interactions between the AgNPs and the scale inhibitor was performed, contributing to a deeper understanding of the binding mechanisms and interactions at the molecular level. The methodology enabled the detection of ATMP at concentrations around 10⁻⁴ M, demonstrating its effectiveness in identifying scale inhibitors under field-applicable conditions. A significant increase in SERS intensity was observed, with an amplification of approximately sevenfold when employing four layers of AgNPs compared to a single layer. The results indicate that the proposed approach is efficient, reliable, and cost-effective, positioning itself as a promising alternative to conventional techniques. It has potential implications for continuously monitoring inhibitors in drilling and production operations within the petroleum industry.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126442"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A portable sensing platform using a novel dipyrrolopyrazinedione-based aza-BODIPY dimer for highly efficient detection of hypochlorite and hydrazine","authors":"Yiyi Zhang ,&nbsp;Yujing Gan ,&nbsp;Bihong Lai ,&nbsp;Xueguang Ran ,&nbsp;Derong Cao ,&nbsp;Lingyun Wang","doi":"10.1016/j.saa.2025.126415","DOIUrl":"10.1016/j.saa.2025.126415","url":null,"abstract":"<div><div>As widely used chemical reagents in different industrial fields, reactive hydrazine (N₂H₄) and hypochlorite (ClO⁻) show significant risks to human health, drink water, and environment. Currently, fluorescence detection of two analytes suffers from slow and minor spectral change, high detection limit and poor selectivity. In this work, by introducing electron deficient 1,4-pyrazine ring enhanced chromophore reaction strategy, a novel dipyrrolopyrazinedione-based <em>aza</em>-BODIPY dimer (<strong>PzDP-PPAB</strong>) was synthesized for the first time. Interestingly, <strong>PzDP-PPAB</strong> for dual-responsive detection of N₂H₄ and ClO⁻ has been developed, accompanying with large spectral change (Δλ_ab = 250 nm for N₂H₄ and Δλ_ab = 277 nm for ClO⁻), distinctly dual colorimetric/fluorescent turn-on responses, low detection limits (N₂H₄: 40 nM; ClO⁻: 59 nM) and good selectivity. The sensing mechanism reveals that <strong>PzDP-PPAB</strong> chromophore as a novel recognition site is selectively disrupted by N₂H₄ and ClO⁻, where two different less conjugated products with diverse outputs were displayed. More importantly, <strong>PzDP-PPAB</strong> has been effectively utilized for detecting ClO⁻ in both water and vegetables samples with excellent recovery rate. The portable sensing platforms based on silica gel or sponge loaded with <strong>PzDP-PPAB</strong> provide a visual and convenient method for monitoring N₂H₄ in both solution and gaseous state. This work presents a promising fluorescent probe for monitoring N₂H₄ and ClO⁻ with a novel sensing mechanism capable of efficient detection of two pollutants.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126415"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of H-bonding in the size-dependent formation of zein-geraniol complexes: Effect on anti-fungal activity","authors":"Sara Dua ,&nbsp;Saiema Ahmedi ,&nbsp;Taraknath Mandal ,&nbsp;Nikhat Manzoor ,&nbsp;Najmul Arfin","doi":"10.1016/j.saa.2025.126431","DOIUrl":"10.1016/j.saa.2025.126431","url":null,"abstract":"<div><div>Geraniol is an essential oil known for its anti-fungal activity, however, it is susceptible to environmental conditions which decreases its activity. Therefore, in this study, different concentrations of geraniol (C_G) were complexed with zein to study the interaction mechanism and improve the anti-fungal activity of geraniol. The light scattering technique revealed that the hydrodynamic diameter (D_H) of the zein–geraniol (ZG) complexes increased from 400 to 1200 nm when C_G ≤ 9 mg/mL and remained constant around 1100 nm when 9 &lt; C_G ≤ 18 mg/mL. However, at higher C_G (&gt;18 mg/mL), D_H reduced to about 400 nm. Further, the CD data indicated a transition in the secondary structure of zein from α–helix to β–sheet with the addition of increasing C_G. Molecular dynamics simulations and FTIR analysis suggested these transitions were due to the prevalence of H–bond between zein and geraniol molecules, where geraniol molecules acted as bridges to form intramolecular H-bonds in zein. Moreover, thermodynamic parameters obtained from the fluorescence spectroscopy studies indicated dynamic quenching of zein in the presence of geraniol. The negative values of ΔH (–157.62 kJ/mol) and ΔS (–480.79 J/mol⋅K) validated the hypothesis that H-bonds and van der Waals interactions were responsible for the formation of ZG complexes. In addition, the MIC₉₀ of the ZG complexes (C_G = 22.5 mg/mL) against <em>Candida albicans</em> was slightly lower than pure geraniol (C_G = 25 mg/mL). The FICI value (0.375) of ZG complexes with fluconazole indicated synergistic activity and provided a lead towards the development of combinatorial anti-fungal treatments.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"341 ","pages":"Article 126431"},"PeriodicalIF":4.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144114814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}