Journal of Molecular Structure最新文献

{"title":"Structural Characterization, Computational Analysis, and Anti-Breast Cancer Evaluation of N-(3-Bromopropyl)phthalimide","authors":"N Karthik,&nbsp;S Sumathi,&nbsp;S Jeyavijayan","doi":"10.1016/j.molstruc.2025.142958","DOIUrl":"10.1016/j.molstruc.2025.142958","url":null,"abstract":"<div><div>N-(3-Bromopropyl)phthalimide (BPP) has been investigated at the B3LYP/6-311++G(d,p) level to analyze its molecular structure and spectroscopic properties. The theoretical results were compared with experimental data obtained from X-ray diffraction, Raman, and infrared spectroscopy. SEM and EDX analyses confirmed the surface morphology, particle size, and elemental composition, verifying the absence of hazardous substances. The electronic properties were examined using TD-DFT-based UV-Vis spectral analysis in both the gas and solution (DMSO) phases. NBO analysis revealed significant hyperconjugative interactions that contribute to molecular stability, while MEP surface mapping and Mulliken population analysis highlighted the electronic distribution and potential reactive sites. Theoretical ¹H and ¹³C NMR chemical shifts were calculated using the GIAO method, demonstrating strong agreement with experimental data. Hirshfeld surface and fingerprint analyses provided insights into both intra- and intermolecular interactions. Molecular docking and pharmacokinetic evaluations confirmed the bioactive potential of BPP. <em>In vitro</em> screening against MCF-7 and MDA-MB-231 breast cancer cell lines revealed superior inhibitory activity against MDA-MB-231. These findings underscore BPP’s promise as a candidate for further <em>in vivo</em> breast cancer research.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142958"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288840","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":"Cd-doped and CTAB-modified BiOBr nanomicrospheres for efficient photocatalytic degradation of Rhodamine B","authors":"Chengzhi Chu ,&nbsp;Ruihuan Wang ,&nbsp;Wenwu Zhang ,&nbsp;Xiangyu Chen ,&nbsp;Xiaoyi Sun ,&nbsp;Limin Wang","doi":"10.1016/j.molstruc.2025.142960","DOIUrl":"10.1016/j.molstruc.2025.142960","url":null,"abstract":"<div><div>Human survival and development have caused serious pollution of water resources, which contain organic pollutants that pose a serious threat to human health. Although BiOBr has attracted much attention in the photocatalytic field due to its unique structure that can improve the charge separation efficiency, its lack of visible light absorption and charge separation ability limits its further application. To this end, here we present a strategy of Cd-doped BiOBr, which increases the specific surface area of BiOBr while suppressing the rate of photogenerated electron-hole complexation, thus improving its photocatalytic performance. Interestingly, when Cd was doped and CTAB was added to BiOBr (BCd_1C), the optimal photocatalytic performance was obtained although the specific surface area of the catalyst was reduced. The composite photocatalyst after simultaneous doping of Cd and addition of CTAB showed a degradation rate of 99.2 % for rhodamine B in 15 min, which was much higher than that of 93.67 % for the pure BiOBr. This is because the cationic head group of CTAB adsorbs on the catalyst surface by electrostatic interaction, forming a positively charged layer that promotes the adsorption of negatively charged RhB molecules. Moreover, a series of reactive species trapping experiments revealed that the main reactive radicals catalyzing the degradation of RhB at BCd_1C are ·OH and <em>h</em>⁺. The results and insights of this study provide valuable references for the further development of novel photocatalysts for the efficient degradation of dye pollutants from wastewater.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142960"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270636","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":"Tetra-Pr3+-Incorporated Tellurotungstate Covalently Modified by d-methionine: Proton Conduction and Photochromic Properties","authors":"Ke Wang ,&nbsp;Bingxue Niu ,&nbsp;Chaoxia Sui ,&nbsp;Pengtao Ma","doi":"10.1016/j.molstruc.2025.142955","DOIUrl":"10.1016/j.molstruc.2025.142955","url":null,"abstract":"<div><div>A neoteric tetra-Ln³⁺-incorporated d-methionine covalently modified tellurotungstate NaH₁₅{[Te₄W₄₄O₁₅₁(OH)₂(H₂O)₄(D-met)₂][Pr₂(H₂O)₈(D-met)]₂}·54H₂O (D-met = <em>d</em>-methionine) (<strong>1</strong>) was fabricated by one-pot self-assembly method. The architecture of compound <strong>1</strong> can be described as four [TeW₉O₃₃]^8– fragments encapsulating a [W₈O₁₉(OH)₂Pr₄(H₂O)₂₀(D-met)₄]¹⁶⁺ cluster. It is worth mentioning that the organic ligand d-methionine was directly covalently modified on the POM framework, connecting the W atom center. The alternating current electrochemical impedance spectroscopy (AC-EIS) demonstrated that the conductivity of compound <strong>1</strong> reach to 1.38×10⁻² S·cm⁻¹ under optimal circumstances. Furthermore, compound <strong>1</strong> has also displayed quick-response photochromic property with tinting half-life periods <em>t</em>_1/2 of 0.735 min.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142955"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279704","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":"Developing thermally stable CuO/DPC/PVC nanocomposite films for flexible UV shielding and dielectric applications","authors":"Awatif Alshamari ,&nbsp;Adel M. El Sayed ,&nbsp;S. Taha","doi":"10.1016/j.molstruc.2025.142893","DOIUrl":"10.1016/j.molstruc.2025.142893","url":null,"abstract":"<div><div>This work focuses on developing novel organic nanocomposites (ONCs) for optoelectronic devices and UV and blue light shielding applications. Films of polyvinyl chloride (PVC) modified with diphenyl carbazide (DPC) and CuO nanoparticles (NPs) were prepared by a solution-casting approach. The structure and chemical composition of the films were checked by X-ray diffraction, ATR/Fourier transform-infrared (FT-IR) spectroscopy, FE-SEM, and EDX. The CuO and DPC increased the amorphous nature of the films, and the complexation among the functional groups of PVC, DPC, and CuO was observed in the FT-IR spectra. The uniform distribution of all elements was confirmed by EDX and mapping analyses. TGA and DSC (thermal) analyses showed that the films’ thermal stability, melting, and decomposition temperatures are significantly modified upon CuO and DPC addition. UV–vis spectroscopy revealed that the addition of CuO and DPC is essential for PVC to block the UV and blue light. The PVC’s direct bandgap structure can be tuned from 5.15 to 3.0 eV for direct transitions and from 4.9 to 2.4 eV for indirect ones. The values of PVC’s optical parameters depend on DPC/CuO addition. The relative dielectric constant and electric conductivity were improved significantly by these additives. The study of dielectric modulus and the Cole-Cole diagram revealed that the conduction in these films does not obey the Debye model. The significant improvements in the structural features, thermal and optical parameters, dielectric properties, and conductivity indicate that the prepared ONC films are the best candidates for dielectric and optoelectronic applications and utilizations where UV/blue light shielding and thermal stability are required.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1343 ","pages":""},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144239466","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":"Electrochemical, molecular docking and biological activities of Ni(II), Cu(II), Cd(II) complexes of isonicotinic acid (1-phenyl-ethylidene) -hydrazide: A computational study","authors":"Ali Akram Derardja ,&nbsp;Lynda Golea ,&nbsp;Rachid Chebaki ,&nbsp;Linda Aissani ,&nbsp;Leena V. Hublikar ,&nbsp;Sharanabasava V. Ganachari ,&nbsp;Tejraj M. Aminabhavi ,&nbsp;Sami Rtimi","doi":"10.1016/j.molstruc.2025.142957","DOIUrl":"10.1016/j.molstruc.2025.142957","url":null,"abstract":"<div><div>This study focuses on the synthesis and characterization of metal (II) complexes using a bidentate ligand [isonicotinic acid (1-phenyl-ethylidene)-hydrazide]. These complexes were synthesized via condensation of acetophenone with isonicotinic acid in ethanol, followed by coordination with metal salts in a 2L:1 M molar ratio, yielding compounds of the general formula [ML₂(H₂O)₂]. The structure of the synthesized complexes was characterized using FT-IR, UV-vis spectroscopy, nuclear magnetic resonance (NMR), and electrochemical studies, in conjunction with density functional theory (DFT) studies. Conductometric studies and spectroscopic data provided supporting evidence for an octahedral geometry of the metal complexes. Glassy carbon electrochemical studies showed redox behavior that exhibited diffusion-controlled processes and were also dependent on the metal center with indications of irreversible or reversible behaviors for the complexes. Biological investigations of both the ligand and complexes revealed bacteriostatic activity of considerable strength on Gram-positive and Gram-negative bacteria, and evidence for antioxidant activity through a DPPH radical scavenging assay as well as some molecular docking studies to analyze interactions the complexes may have with the crystal structure of E. coli β-ketoacyl-acyl carrier protein synthase (PDB ID: <span><span>1FJ4</span><svg><path></path></svg></span>).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142957"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322829","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":"Design and synthesis of new quinazoline hybrid molecules as EGFR targeting anti-breast cancer agents and computational studies","authors":"Gade Narmada ,&nbsp;Siddhartha Marupati ,&nbsp;B. Srinivas ,&nbsp;Mohammad Azam ,&nbsp;Saud I. Al-Resayes ,&nbsp;Kim Min ,&nbsp;Narasimha Swamy Thirukovela","doi":"10.1016/j.molstruc.2025.142823","DOIUrl":"10.1016/j.molstruc.2025.142823","url":null,"abstract":"<div><div>A new series of quinazoline-isoxazole derivatives (<strong>5a</strong>-<strong>o</strong>) were synthesized based on molecular hybridization approach and features of marketed EGFR inhibitors. The <em>in vitro</em> anti-breast cancer activity of compounds (<strong>5a</strong>-<strong>o</strong>) against MDA-MB-231 and MCF-7 cell lines revealed that five compounds (<strong>5e, 5 g, 5j, 5k</strong> and <strong>5n</strong>) displayed good to remarkable activity against tested cancer cell lines (IC₅₀ = 2.95–12.12 μM). In specific, compounds <strong>5k</strong> and <strong>5n</strong> showed higher activity against MCF-7 cell line with IC₅₀ values of 3.18 and 2.95 μM respectively than the Doxorubicin (DOX) (IC₅₀ = 4.23 μM). Compound <strong>5 g</strong> (IC₅₀ = 4.97 μM) showed comparable activity against MCF-7 cell line with the DOX. As well, compounds <strong>5 g, 5k</strong> and <strong>5n</strong> could act as potent <em>in vitro</em> EGFR inhibitors with IC₅₀ values of 0.421, 0.164 and 0.132 μM respectively as compared to Erlotinib (IC₅₀ = 0.073 μM). Molecular docking studies revealed the possible binding interactions of compounds <strong>5 g, 5k, 5n</strong> and Erlotinib with EGFR (PDB ID <span><span>4HJO</span><svg><path></path></svg></span>). Compounds <strong>5 g, 5k</strong> and <strong>5n</strong> displayed better binding energies and inhibition constants than the Erlotinib. The molecular dynamics simulations revealed that the RMSD plots of the protein 4HJO and compound <strong>5n</strong> are significantly matching, with backbone RMSDs remaining stable through a 200 ns simulation period. Finally, compounds <strong>5 g, 5k</strong> and <strong>5n</strong> followed Lipinski and Veber rules in addition to their high GI and HIA absorptions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142823"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280051","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":"Aldose reductase inhibitory activity, molecular docking,ADMET, and density functional theory investigation of flavonoids isolated from Euphorbia pulcherrima Willd Ex Koltz","authors":"Rahaf Ajaj ,&nbsp;Abdur Rauf ,&nbsp;Zuneera Akram ,&nbsp;Muhammad Umer Khan ,&nbsp;Raima Rehman ,&nbsp;Zubair Ahmad ,&nbsp;Yasir Anwar ,&nbsp;Marcello Iriti","doi":"10.1016/j.molstruc.2025.142963","DOIUrl":"10.1016/j.molstruc.2025.142963","url":null,"abstract":"<div><div>Diabetes mellitus is a chronic metabolic disease associated with severe complications includingdiabetes cataracts which results from accumulating sorbitol in tissues due to aldose reductaeoveractivity. Approaches that would selectively modulate AR to prevent sorbitol accumulation have become one of the basic strategies for managing diabetes-linked complications.This study examines the two flavonoids derived from <em>E. pulcherrima</em>, 5,7,8,3′,4′-pentahydroxy-3- methoxyflavone (<strong>1</strong>), and kaempferol-3-β-D glucopyranosyl (<strong>2</strong>), and their potential to suppress AR activity. Compounds exhibited potent inhibitory effects with IC₅₀ values of 0.97 ± 0.53 μM and 0.92 ± 0.48 μM, respectively. These results are close to the SC-13,153 standard inhibitor, d-saccharic acid 1,4-lactone, with an IC₅₀ equal to 0.88 ± 0.34 μM. <em>In silico</em> molecular docking examined these flavonoids' interaction with AR more strongly (compound <strong>2</strong>: -10.248 kcal/mol and compound <strong>1</strong>: -9.629 kcal/mol) and showed that such complexation was stable at the enzyme's active site. The interaction analysisindicated that compound <strong>1</strong>and compound <strong>2</strong> specifically bind through polar hydrogen bonding and hydrophobic interactions. In addition to docking, DFT calculations revealed compound 1 had a lower energy gap (3.02 eV) compared to compound 2 (3.84 eV), suggesting higher reactivity and stability for enzyme inhibition. The molecular electrostatic potential (MESP) surface mapping indicated well-distributed charge regions, favoring electrophilic and nucleophilic interactions.The molecular dynamics (MD) simulations investigation revealed the RMSD value (&lt;2.5Å), suitable fluctuation in RMSF, and compactness of protein in ROG analysis for compound 1. Moreover, the MMGBSA analysis showedhigher binding free energy for compound 1 (-38.458 kcal/mol), highlighting the potential inhibitory efficiency of the compound.Therefore, <em>E. pulcherrima</em> flavonoids can be an effective natural AR inhibitor with a therapeutic application for treating hyperglycemia-connected complications. These compounds might be even more effective and less toxic than synthetic AR inhibitors, opening a new way for plant-based diabetes treatment.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142963"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279707","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, spectral characterisation, and biological studies of N,N’-Bis(4-isopropylbenzylidene)-2,3-diaminopyridene and their metal complexes","authors":"Subbiah Amala ,&nbsp;Sambamoorthy Santhi ,&nbsp;Thayalaraj Christopher Jeyakumar","doi":"10.1016/j.molstruc.2025.142920","DOIUrl":"10.1016/j.molstruc.2025.142920","url":null,"abstract":"<div><div>The present study involves the synthesis of N,N’-bis(4-Isopropylbenzylidene)-2,3-diaminopyridene and its cobalt(II), nickel(II), and copper(II) complexes and investigating their biological activity against a selected cancer cell. The presence of the imine group in the Schiff base ligands have been the cause of various biological activities, which upon coordination with transition metals may further enhance the activity. In this regard, we have synthesized few transition metal complexes containing Schiff base ligand to investigate their biological activity. All the synthesized compounds were characterized by various spectral and analytical techniques. The complexes were characterized on the basis of metal estimation studies, conductance behaviour, magnetic property, IR, UV-Vis, EPR (liquid nitrogen temperature) spectral studies, and thermal analysis. The metal ions and ligands are maintained at 1:2 ratio in the synthesized complexes. Various studies have indicated that the Co(II) complex likely adopts an octahedral geometry, while a square planar geometry is proposed for both the Cu(II) (distorted) and Ni(II) complexes. The electrochemical properties of the complexes were studied by cyclic voltammetry. The Schiff base and its complexes were scrutinized against bacterial and fungal pathogens. The cobalt and copper complexes show the maximum activity towards the bacterial pathogen <em>S. aureus</em>; therefore, they were further scrutinized for minimum inhibitory concentration studies. The copper complex is found to have moderate cytotoxicity against the breast cancer cell line (MCF-7).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142920"},"PeriodicalIF":4.0,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307233","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, NMR spectroscopic characterization, quantum investigations on [3+2] cycloaddition reaction of nitrile oxide, and anti-corrosion on mild steel in 1M HCl of two novel 1,5-benzodiazepines","authors":"Samir Hmaimou ,&nbsp;Sarra Aourabi ,&nbsp;Ayoub Ben-Hadda ,&nbsp;Marouane Ait Lahcen ,&nbsp;Fadoua Bahij ,&nbsp;Mohamed Adardour ,&nbsp;Zakia Rais ,&nbsp;Mustapha Taleb ,&nbsp;Mohamed Maatallah ,&nbsp;Abdesselam Baouid","doi":"10.1016/j.molstruc.2025.142927","DOIUrl":"10.1016/j.molstruc.2025.142927","url":null,"abstract":"<div><div>This study explores the synthesis and reactivity of benzodiazepine derivatives through [3 + 2] cycloaddition and condensation reactions<strong>.</strong> Benzodiazepine <strong>1</strong>, featuring two dipolarophilic centers (<em>C</em> = <em>C</em> and <em>C</em> = <em>N</em>), was synthesized via condensation and subsequently a reaction with nitrile oxides to yield oxadiazole-benzodiazepines and pyrazole-benzodiazepine compounds. Structural characterization was performed using ¹H and ¹³C NMR. The reaction mechanisms were analyzed using density functional theory (DFT) at the B3LYP/6–311G(d,p) level, supported by molecular electrostatic potential (MEP) and Fukui function analyses, which confirmed regioselective behavior under thermodynamic (condensation) and kinetic (cycloaddition) controls. The corrosion inhibition efficiency of synthesized compounds 1,5-benzodiazepine <strong>1</strong> (<strong>Inh1</strong>) and Oxadiazole-benzodiazepines <strong>9</strong> (<strong>Inh2</strong>) was evaluated using potentiodynamic polarization (PP) and electrochemical impedance spectroscopy (EIS). The results demonstrated that both inhibitors acted as mixed inhibitors, forming protective films on the steel surface. The maximum inhibition efficiencies reached by PP are 97 % for <strong>Inh1</strong> and 92 % for <strong>Inh2</strong> at an optimal concentration of 10^-³M. EIS data, modeled using an equivalent electrical circuit with two-stage time constants, confirmed a two-step adsorption process. Overall, this study highlights the successful integration of experimental and theoretical approaches, providing valuable insights into the synthesis and reactivity of heterocyclic compounds while demonstrating their practical applications in corrosion inhibition.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142927"},"PeriodicalIF":4.0,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270640","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":"Biophysical studies of silylated graphene oxide interaction with model proteins: bovine serum albumin and pepsin","authors":"Himanshu Ojha ,&nbsp;Lajpreet Kaur ,&nbsp;Piyush Verma ,&nbsp;Mallika Pathak","doi":"10.1016/j.molstruc.2025.142948","DOIUrl":"10.1016/j.molstruc.2025.142948","url":null,"abstract":"<div><div>Graphene oxide (GO)-based materials have a huge potential for biomedical applications and related aspects. In this background, the biophysical interaction study of such materials with model proteins is essentially required to obtain insights about their biodistribution, absorption, and toxicity. In the present work, biophysical interaction studies of synthesized silylated graphene oxide (sGO) with model proteins; Bovine serum albumin (BSA) and pepsin were investigated using <em>in-silico</em> and multi-spectroscopic studies. UV–Visible and fluorescence spectroscopy studies revealed changes in characteristic spectroscopic signatures of aromatic amino acid residues of BSA and pepsin in the presence of sGO. However, detailed analysis revealed the involvement of a static type of quenching indicative of ground-state complex formation which is further validated using time-resolved fluorescence spectroscopy. Thermodynamic parameters suggested involvement of van der Waal forces, hydrophobic interaction, and hydrogen bonding as major driving forces. Enzyme activity data analysis indicated that sGO does not alter the pepsin activity but in the case of BSA, a slight decrease in activity was observed. The interaction of sGO with BSA indicates slight conformational changes but in the case of pepsin, interaction with a higher concentration of sGO distorts the amide I region as revealed by the ATR-FTIR spectroscopy. Finally, molecular docking studies were indicative of hydrogen bonding and Pi-Cation interactions as major driving forces for both the systems which are consistent with the thermodynamic parameters obtained from fluorescence spectroscopy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1344 ","pages":"Article 142948"},"PeriodicalIF":4.0,"publicationDate":"2025-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307236","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}