Journal of Molecular Structure最新文献

{"title":"Chalcone-Mediated and unexpected rearrangement preparation of 1H-pyrazol-furo[2,3-d]pyrimidine derivatives as potent antitumor agents","authors":"Junkai Ma ,&nbsp;Chen Wu ,&nbsp;Wenyu Zhao ,&nbsp;Fengxu Wu ,&nbsp;Lun Luo,&nbsp;Yanggen Hu","doi":"10.1016/j.molstruc.2025.142312","DOIUrl":"10.1016/j.molstruc.2025.142312","url":null,"abstract":"<div><div>The versatility of N-heterocyclic rings is the focus of most attention because of their remarkable biological activities. In this study, a new chalcone-mediated and unexpected rearrangement reaction has been explored for the preparation of 1<em>H</em>-pyrazol-furo[2,3-d]pyrimidines <strong>5a-5r</strong>. The purities of compounds <strong>5a-5r</strong> were analyzed via ultra-performance liquid chromatography, and their structures were elucidated by NMR, and HRMS. Additionally, the molecular structure of <strong>5d</strong> was further confirmed by X-ray structure analysis. In vitro, the inhibitory activities of <strong>5a-5r</strong> were tested against HepG2 cell lines by the CCK8 procedures. The IC₅₀ values of 0.17 - 69.89 μmol/L indicated the potential antitumor effectiveness of target compounds <strong>5a-5r<em>.</em></strong> Furthermore, compound <strong>5c</strong> was selected to induce HepG2 cells apoptosis and conduct docking study, which considered as a new targeted antitumor agent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142312"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825837","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":"Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands","authors":"Abiodun A. Ajibola ,&nbsp;Néstor Cubillán ,&nbsp;Ludis Coba-Jiménez ,&nbsp;Julia Kłak ,&nbsp;Lesław Sieroń ,&nbsp;Waldemar Maniukiewicz","doi":"10.1016/j.molstruc.2025.142346","DOIUrl":"10.1016/j.molstruc.2025.142346","url":null,"abstract":"<div><div>The first structurally characterized Cu(II) complex of sorbic acid (SA), compound <strong>1</strong> [Cu₂(µ-SA)₄(MET)₂], along with the Cu(II) complex of 3-phenylpropanoic acid (PPA), compound <strong>2</strong> [Cu₂(µ-PPA)₄(METB)₂], were synthesized and characterized. These complexes, supported by metronidazole (MET) and metronidazole benzoate (METB), were analyzed using FTIR, UV-vis spectroscopy, PXRD, thermal analysis, and single-crystal X-ray diffraction. Structural studies revealed dimeric arrangements with centrosymmetric <em>syn-syn</em> bidentate ligand coordination. Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses highlighted weak dispersion interactions, including CH···O, NO₂···HC, C–H···π, and π···π stacking, as well as tetrel-type stabilization. Molecular docking studies revealed that compound <strong>2</strong> exhibited the most favorable binding energy with <em>Candida albicans</em> receptors (4YDE and 3DRA), involving key interaction residues commonly found in active ligands. The magnetic properties of compounds <strong>1</strong> and <strong>2</strong> were thoroughly investigated, modeled, and analysed, yielding exchange coupling constants (<em>J</em> = –320 cm⁻¹ for <strong>1</strong> and –330 cm⁻¹ for <strong>2</strong>), demonstrating strong antiferromagnetic interactions within the dicopper(II) tetrakis(µ-carboxylato)-bridged blocks.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142346"},"PeriodicalIF":4.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825834","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":"Imidazole and thiazole derivatives: Synthesis, characterization, and nonlinear optical properties","authors":"Kavinkumar Ravikumar,&nbsp;Milind Shrinivas Dangate","doi":"10.1016/j.molstruc.2025.142287","DOIUrl":"10.1016/j.molstruc.2025.142287","url":null,"abstract":"<div><div>Imidazole and thiazole functionalities are crucial in designing blue-emitting materials, serving as electron-donating and electron-accepting groups. Two novel heterocyclic compounds, Benz and Phenz, were synthesized using the Radiszewski synthetic method, a metal-free approach. This design enhances hole and electron transport, carrier injection, and mobility, essential for optoelectronic applications. Highly functionalized imidazole and thiazole cores were developed through a mild condensation reaction between 4-methylthiazole derivatives and imidazole, benzimidazole, or phenanthroimidazole precursors, enabling regioselective synthesis with high yields and environmentally friendly reaction conditions. The synthesized molecules showed strong thermal stability and intense fluorescence in the 350–450 nm range, making them potential blue light-emitting applications. They also showed significant positive solvatochromic activity, indicating the influence of the solvent environment on their optical properties. Theoretical studies confirmed the experimental findings, with Benz showing a hyperpolarizability is 77.12×10⁻³⁰ esu, which is approximately 207 times greater than that of urea 0.37289×10⁻³⁰ esu.The calculated static first-order hyperpolarizability of the compound Phenz is 58.06×10⁻³⁰ esu, which is approximately 150 times greater than that of urea 0.37289×10⁻³⁰ esu. This enhancement in polarizability is due to extended conjugation, suggesting potential in non-linear optical applications and optoelectronic devices. These findings underscore the importance of rational molecular design in developing high-performance materials for emerging technologies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142287"},"PeriodicalIF":4.0,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824281","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":"Synthesis and structural characterization of a novel multi-target benzenesulfonate ligand: computational targeting of proteases, kinases, and epigenetic regulators in cancer","authors":"Oussama K. Nehar ,&nbsp;Mourad Ounissi ,&nbsp;Thierry Roisenell ,&nbsp;Samira Louhibi","doi":"10.1016/j.molstruc.2025.142294","DOIUrl":"10.1016/j.molstruc.2025.142294","url":null,"abstract":"<div><div>4-formylnaphthalen-1-yl benzenesulfonate (CMP1) has been synthesized by reacting 4-Hydroxy-1-naphthaldehyde with Benzenesulfonyl chloride in DMF, Single crystals suitable for X-ray diffraction were obtained after slow evaporation of the solvent at room temperature. The diffraction data reveals that the compound crystallizes in the triclinic system in the space group P, with no disorder, co-crystallized solvent, or twining. CrystalExplorer was used to map the Hirshfeld surface to investigate the intermolecular interactions and their nature to further understand the packing characteristics in the crystal structure. An <em>in silico</em> study was conducted to assess the binding affinity of CMP1 with six cancer-related protein targets implicated in tumor initiation and progression. Among them, CMP1-Kelch domain of KEAP1, testis-specific CMP1-Bromodomain, and TRIM24 bromodomain-CMP1 complexes exhibited remarkable conformational stability, as confirmed by molecular dynamics and metadynamics simulations. These findings suggest that CMP1 holds promise as a potential candidate for targeted cancer therapy, warranting further biological evaluation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142294"},"PeriodicalIF":4.0,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821086","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":"Synthesis, characterization and study the mesogenic properties of a new class of asymmetrical calamitic mesogenic materials based on imidazo[2,1-b][1,3,4]thiadiazole","authors":"Nabih M. Abdulnabi,&nbsp;Ivan Hameed R. Tomi","doi":"10.1016/j.molstruc.2025.142328","DOIUrl":"10.1016/j.molstruc.2025.142328","url":null,"abstract":"<div><div>A new series of asymmetrical calamitic mesogens, 6-(4-methoxyphenyl)-2-(4-alkoxyphenyl)-imidazo[2,1-b][1,3,4]thiadiazole derivatives (M_n), has been successfully synthesized. This series is characterized by a coplanar imidazo[2,1-b][1,3,4]thiadiazole central core, featuring a methoxy‑terminal group on the imidazo side and alkoxy-terminated chains (OR = OC_nH_2n+1) on the thiadiazole side. The synthesis of the (M_n) series was achieved through a cyclization reaction between 2-amino-1,3,4-thiadiazole derivatives (N_n) and 4-methoxyphenacyl bromide. The chemical structures of the compounds were confirmed using various analytical techniques, including FT-IR, NMR (¹H &amp; ¹³C) spectroscopy, and mass spectrometry (EI-MS). The mesomorphic properties of these calamitic mesophases were investigated using polarizing optical microscopy (POM), differential scanning calorimetry (DSC) during both heating and cooling cycles and X-ray powder diffraction (XRPD) analyses. All mesogens (M_b–M_j, M_k) exhibited enantiotropic mesomorphic behavior. Notably, the second compound in the series, M_b (<em>n</em> = 2), displayed a nematic (N) mesophase during heating, while both nematic (N) and smectic A (SmA) phases appeared upon cooling. In contrast, other derivatives (M_c–M_g, M_i) (<em>n</em> = 3, 4, 5, 6, 7, 9) exhibited both nematic (N) and smectic A (SmA) mesophases during heating and cooling. The final members of the series, M_h, M_j, and M_k (<em>n</em> = 8, 10, 12), exclusively exhibited the smectic A (SmA) mesophase in both thermal cycles. The observed mesophase behavior, including the presence of smectogenic and nematogenic ranges, is attributed to the coplanarity and conjugation of the central fused imidazo[2,1-b][1,3,4]thiadiazole core. Furthermore, the methoxy (-OCH₃) terminal group and the gradual elongation of the flexible alkoxy tail play a crucial role in influencing the mesomorphic properties of these compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142328"},"PeriodicalIF":4.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816531","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":"Aluminium alloy corrosion prevention in 1M HCl via novel 1,2,3-triazole-aromatic acetamide molecular conjugates: Effect of the substituent and DFT study","authors":"Nadjet Rezki ,&nbsp;Jiyaul Haque ,&nbsp;Ateyatallah Aljuhani ,&nbsp;Wan Mohd Norsani Wan Nik ,&nbsp;WMKWM Ikhmal ,&nbsp;Mumtaz A. Quraishi ,&nbsp;Mohamed R Aouad","doi":"10.1016/j.molstruc.2025.142168","DOIUrl":"10.1016/j.molstruc.2025.142168","url":null,"abstract":"<div><div>In this work, an efficient click elaboration of three 1,2,3-triazole-acetamide molecular hybrids as promising corrosion inhibitors was synthesized through the Cu(I) azide alkyne cycloaddition approach (CuAAC) of the focused 1,1-diphenylprop-2-yn-1-ol with some specific phenylacetamide azides. To accurately characterize the click products <strong>HTPs</strong>, several NMR-spectroscopic approaches were used, including ¹H and ¹³C NMR as well as CHN analysis. The novel developed products were investigated for their corrosion efficiency for aluminium alloy (Al alloy) in 1M HCl using chemical, electrochemical, surface analysis and density functional theory method. The corrosion studies reveal in presence of triazole-acetamide derivative obtained a maximum 85 % inhibition efficiency. The investigated <strong>HTPs</strong> compound act as predominant cathodic corrosion inhibitor. FTIR, SEM and EDX results support the creation of a layer of protection on the surface of the metal. DFT results supported the experimental results, reveals that the presence of substituent on benzene ring: fluorine atom decreases corrosion inhibition, whereas nitro group increases the corrosion inhibition performance of 1,2,3-triazole-acetamide.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142168"},"PeriodicalIF":4.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816537","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":"Structural elucidation of the main coloured compounds of Justicia spicigera based on experimental and computational electronic features","authors":"Lucie Arberet ,&nbsp;Lea-Maria Ibele ,&nbsp;Alain Blond ,&nbsp;Anne Michelin ,&nbsp;Witold Nowik ,&nbsp;Alain Tchapla ,&nbsp;Federica Agostini ,&nbsp;Christine Andraud ,&nbsp;Sylvie Héron","doi":"10.1016/j.molstruc.2025.142281","DOIUrl":"10.1016/j.molstruc.2025.142281","url":null,"abstract":"<div><div>In continued efforts to characterise the dye extracted from <em>Justicia spicigera</em> leaves, the two main coloured compounds were isolated. In this study, a multi-analytical techniques characterisation of their structures was carried out by HRMS, NMR, vibrational (IR and Raman) and electronic (UV–Vis absorption and fluorescence) spectroscopies, completed by computational studies. Two unreported compounds from the phenoxazone (aka phenoxazine-3-one) family were identified, the 2-amino-7‑hydroxy-8‑methoxy-3H-phenoxazin-3-one, a positional isomer of the already described perisbivalvin B and the 2-N-(4‑hydroxy-γ-glutamyl)-7‑hydroxy-8‑methoxy-3H-phenoxazin-3-one. The simulated UV–Vis absorption and fluorescence spectra of the suggested structures showed good agreement with the experimental ones, supporting the structural elucidation and giving more insights into the chemistry of these compounds.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142281"},"PeriodicalIF":4.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816538","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":"Synthesis and biological evaluation of 1-(4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl)-3-arylurea derivtives as anti-tumor modulators targeting Nur77","authors":"Shengxian Zhao ,&nbsp;Rongrong Zhang ,&nbsp;Yule Xie ,&nbsp;Xuejun Xu ,&nbsp;Ke Lv ,&nbsp;Yetao Chi ,&nbsp;Jingbo Qin ,&nbsp;Hongyu Hu","doi":"10.1016/j.molstruc.2025.142290","DOIUrl":"10.1016/j.molstruc.2025.142290","url":null,"abstract":"<div><div>As part of our ongoing work on anti-tumor Nur77 modulators, a series of novel 1-(4-(7‑hydroxy-4-oxo-4<em>H</em>-chromen-3-yl)phenyl)-3-arylurea derivatives <strong>7a</strong>–<strong>7p</strong> were designed and synthesized in six steps. All compounds were characterized by ¹HNMR, ¹³CNMR, and high-resolution mass spectrometry (HRMS). Their anti-proliferation activities against HepG2 and MCF-7 cells were evaluated <em>in vitro</em>. Among these, compound <strong>7k</strong> showed significant inhibitory activity against HepG2 and MCF-7 cells with IC₅₀ values of 3.93 ± 0.54 μM and 4.75 ± 0.48 μM respectively, the IC₅₀ value of normal liver cell <span>L</span>-O2 is greater than 50 μM, SI &gt; 12.7. Nur77, an orphan nuclear receptor with diverse biological functions, was identified as a direct binding target of compound <strong>7k</strong>, as suggested by molecular docking studies. Moreover, <strong>7k</strong> also upregulated the protein level of Nur77 in a time/dose-dependent manner. The results of colony formation and scratch assay also showed that <strong>7k</strong> inhibited the proliferation and migration of HepG2. Additionally, <strong>7k</strong> induced PARP cleavage and increased the protein levels of BAX and activated caspase 3. In conclusion, <strong>7k</strong> exerts anticancer effects by inhibiting proliferation and inducing apoptosis in HepG2 cells.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142290"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799753","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":"Utilization of sustainable nanocatalysts for the conversion of vulnerable waste oil into biodiesel","authors":"Abbas Sabahi Namini ,&nbsp;Sunghoon Jung ,&nbsp;Nazmiye Gökçe Altınçekiç ,&nbsp;Hyunho Noh ,&nbsp;Mohammad A. Khalilzadeh ,&nbsp;Zhengchun Liu ,&nbsp;Rajender S. Varma ,&nbsp;Ho Won Jang ,&nbsp;Dokyoon Kim ,&nbsp;Mohammadreza Shokouhimehr","doi":"10.1016/j.molstruc.2025.142166","DOIUrl":"10.1016/j.molstruc.2025.142166","url":null,"abstract":"<div><div>With the increasing use of fossil fuels, there is a strong demand to shift energy reliance toward biodiesel as a sustainable and alternative energy resource. The viability of producing biofuels by converting different raw materials, including rapeseed oil, palm oil, sunflower oil, soybean oil, leftover cooking oil, waste frying oil, dairy scum, chicken fat, and others, has been the subject of a focused inquiry. Catalytic transesterifications have been popular methods for producing biodiesel due to their simplicity in operation, cost-effectiveness in commercial exploitation, higher biodiesel productivity, and conversion efficiency. In industrial chemical processes, heterogeneous catalysts are widely exploited because they are easy to separate from the final product and generally maintain their catalytic activity after being recycled repeatedly. Highly advanced heterogeneous catalysts, known as nanocatalysts, are frequently deployed to accelerate biodiesel production because of their remarkable catalytic activity. This review article examines the transesterification reactions facilitated by various nanocatalysts to explore their potential for promoting sustainable processes. Selected nanocatalysts are highlighted due to their exceptional catalytic efficiency and capacity to be reused. The conclusive summary discusses the numerous existing impediments in the production of biodiesel and proposes potential future research avenues in the utilization of advanced nanocatalysts.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142166"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799754","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":"Evaluation of the interaction of food dye fast green FCF with the digestive enzyme trypsin","authors":"Duygu İnci Özbağcı ,&nbsp;Sevinç İlkar Erdağı ,&nbsp;Rahmiye Aydın","doi":"10.1016/j.molstruc.2025.142344","DOIUrl":"10.1016/j.molstruc.2025.142344","url":null,"abstract":"<div><div>Fast green FCF (FCF) is used for dyes, cosmetics, drugs, and food. Due to the adverse effects of dyes on human macromolecules, these effects need to be investigated to obtain clear information on the harmful effects of these dyes. Trypsin is one of the main digestive enzymes. Researching the interaction between the two essentials for human health. The effects of the FCF on the structure and activity of the trypsin were carried out using electronic absorption and fluorescence spectroscopy (type of quenching, binding constant, number of binding locations, thermodynamic parameters, synchronous fluorescence, FRET analysis, 2D, and 3D fluorescence analysis, effect of coexistent drugs and metal ions), FTIR, thermal stability, kinetic and molecular docking techniques. Fluorescence quenching and electronic absorption results showed that the quenching process was a static mode. The bonding process's main driving force was hydrogen bonding and van der Waals forces with negative enthalpy and entropy changes. Synchronous, 2D and 3D fluorescence analyses suggested that the binding of the FCF to trypsin leads to some microenvironmental and conformational changes in the enzyme. The thermal stability study indicated that the FCF and the trypsin interaction could lead to a higher T_m point and stability for the enzyme. Additionally, kinetic studies showed that the FCF inhibited the trypsin activity in a mixed inhibition model. Molecular docking studies validated the above experimental results. Molecular docking simulations were conducted to assess the interactions between the FCF and the amino acid residues of trypsin. The findings demonstrate strong binding affinity scores within the active site of trypsin, which agree with fluorescence quenching, thermodynamic analyses, and solvent-accessible surface area (SASA) calculations. This consistency suggests that docking can effectively validate experimental observations, providing complementary insights into the molecular interactions governing the FCF binding and its potential impact on enzyme activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142344"},"PeriodicalIF":4.0,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821010","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}