Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy最新文献_第2页

Acidobasic equilibria of inubosin derivatives studied by UV–Vis spectroscopy

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-26 DOI: 10.1016/j.saa.2025.125950

Thu Yen Nguyen, Mohamed Farouk Hamissa, Martin Šafařík, Petr Bouř, Jaroslav Šebestík

{"title":"Acidobasic equilibria of inubosin derivatives studied by UV–Vis spectroscopy","authors":"Thu Yen Nguyen, Mohamed Farouk Hamissa, Martin Šafařík, Petr Bouř, Jaroslav Šebestík","doi":"10.1016/j.saa.2025.125950","DOIUrl":"10.1016/j.saa.2025.125950","url":null,"abstract":"<div><div>Inubosin derivatives were suggested as compounds supporting the regeneration of neurons. For practical pharmaceutical applications their physicochemical properties need to be optimized in terms of bioavailability, possible side effects, and efficiency. We focused on four inubosin B derivatives, where acidobasic constants as key players in the biological activity were determined using the UV–Vis spectroscopy. The constants were correlated with the structure on the basis of the Hammett theory. In addition, water–organic solvent equilibria were studied for selected compounds. A software for semi-automated processing of the UV–Vis titration data was developed and tested. Time dependent density functional theory (TDDFT) was used to model and interpret the experimental spectra, which made it possible, for example, to assign the most characteristic cationic band to the <em>S<sub>0</sub></em> → <em>S<sub>2</sub></em> transition. For the acridine acid, both the TDDFT computations and the experimental data indicate that it forms zwitterion in the aqueous solution, whereas it is not dissociated in the organic phase.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125950"},"PeriodicalIF":4.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520086","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}

引用次数: 0

A chemoinformatics study to prioritization of anticancer orally active lead compounds of pearl millet against adhesion G protein-coupled receptor

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-26 DOI: 10.1016/j.saa.2025.125960

Adarsh Kumar Shukla, Neeru, Ashwani Kumar

{"title":"A chemoinformatics study to prioritization of anticancer orally active lead compounds of pearl millet against adhesion G protein-coupled receptor","authors":"Adarsh Kumar Shukla, Neeru, Ashwani Kumar","doi":"10.1016/j.saa.2025.125960","DOIUrl":"10.1016/j.saa.2025.125960","url":null,"abstract":"<div><div>Metastasis is the main cause of colon cancer deaths worldwide. However, due to the disease’s complexity, understanding its spread and finding natural treatments remain major challenges. The study aimed to identify therapeutic compounds in pearl millet and test them on metastatic colon cancer cell lines. The study used LC-MS and FTIR spectroscopy to identify small compounds and their functional groups. Further, theoretical chemistry, computational techniques, and ADMET analysis were applied for virtual screening and evaluating the pharmacokinetics of potential bioactive candidates of pearl millet. The 55 compounds of pearl millet were identified through the LC-MS, whereas 37 compounds were reported in PubChem database. Out of these, 15 compounds were predicted as potential orally active leads of pearl millet. Adhesion G protein-coupled receptor F5 was found as a potential target of these lead candidates. Further, molecular docking exhibited Tosifen (−7.9 kcal/mol), Sufentanil (−6.4 kcal/mol), Pemirolast (−6.3 kcal/mol), and Levosimendan (−6.3 kcal/mol) have similar binding affinity to the antineoplastics against the targeted protein. The “root mean square fluctuations (RMSFs)” analysis and deformability graph validated the docked complexes. Additionally, a comparative cell lines study against colon adenocarcinoma highlights Pemirolast as a promising candidate, demonstrating better activity compared to standard antineoplastics. This computational study predicted potential anticancer compounds in pearl millet and recommended further investigation through in vitro and in vivo studies.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125960"},"PeriodicalIF":4.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520090","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}

引用次数: 0

Visible near-infrared hyperspectral imaging as a tool to characterise chicken breasts with myopathies and their durability 将可见光近红外高光谱成像技术作为鉴定鸡胸肉肌病及其耐久性的工具

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-26 DOI: 10.1016/j.saa.2025.125954

Míriam Muñoz-Lapeira , Jens Petter Wold , Anna Jofré , Maria Font-i-Furnols , Susana Sayavera , Cristina Zomeño

{"title":"Visible near-infrared hyperspectral imaging as a tool to characterise chicken breasts with myopathies and their durability","authors":"Míriam Muñoz-Lapeira , Jens Petter Wold , Anna Jofré , Maria Font-i-Furnols , Susana Sayavera , Cristina Zomeño","doi":"10.1016/j.saa.2025.125954","DOIUrl":"10.1016/j.saa.2025.125954","url":null,"abstract":"<div><div>The surgency of myopathies has posed challenges for the industry as well as researchers, making relevant the use of objective and non-destructive technologies to inspect and discriminate these disorders. In this context, hyperspectral imaging (HSI) provides special properties that allow for an accurate selection of the affected region(s). Two experiments were conducted to evaluate the feasibility of visible and near-infrared (VIS-NIR) HSI to (1) discriminate between myopathies and (2) assess their evolution during refrigerated storage. Hyperspectral images of 98 and 77 chicken breasts, for experiment (1) and (2), respectively, were analysed dividing the breast in 3 regions to precisely assign each one a myopathy or the absence of one. Support vector machine models were employed for classification. Differences between myoglobin content and water binding detected in the VIS-NIR range (386–1016 nm) were relevant enough to accurately discriminate between myopathies (76.1 % accuracy), especially spaghetti meat (94.0 % balanced accuracy). Discrimination was also successful for storage days, detecting spoilage through spectral myoglobin isoform fingerprints (99.3 % accuracy) in the short-wave NIR region (800–1015 nm). These findings suggest a potential industrial use of hyperspectral systems to sort chicken breasts based on myopathy presence by region, and to predict the evolution of their quality traits during refrigerated storage, ultimately tailoring the breast destination for each case and avoiding food waste.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"335 ","pages":"Article 125954"},"PeriodicalIF":4.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143528681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Deciphering the molecular interaction between Vitamin D3 and pepsin by in vitro and in silico perspectives

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-26 DOI: 10.1016/j.saa.2025.125956

Fatemeh Hashemi Shahraki, Behzad Shareghi, Sadegh Farhadian

{"title":"Deciphering the molecular interaction between Vitamin D3 and pepsin by in vitro and in silico perspectives","authors":"Fatemeh Hashemi Shahraki, Behzad Shareghi, Sadegh Farhadian","doi":"10.1016/j.saa.2025.125956","DOIUrl":"10.1016/j.saa.2025.125956","url":null,"abstract":"<div><div>The current study explored the molecular interaction between Vitamin D<sub>3</sub> (Vit D<sub>3</sub>) and pepsin using multi-spectroscopic, molecular dynamic simulation (MDS), and molecular docking. The fluorescence emission spectra discovered Vit D<sub>3</sub> interacted with pepsin in a static quenching manner due to the formation of the steady-state complex. Thermodynamic data revealed the spontaneous binding of Vit D<sub>3</sub> on pepsin. The formation of the Pepsin-Vit D<sub>3</sub> complex was also validated by circular dichroism (CD) spectroscopy. The fluorescence and CD spectroscopy results revealed Vit D<sub>3</sub> altered the tertiary and secondary structure of pepsin, respectively. Meanwhile, FTIR spectroscopy results revealed a hypochromic shift in the amide I and II peaks. Kinetic parameters showed Vit D<sub>3</sub> inhibited the activity of pepsin by the uncompetitive process. Applied spectroscopic methods disclosed that Vit D<sub>3</sub> binding to pepsin caused microenvironmental modifications around the aromatic residues of protein and changed its structure and function. Moreover, MD simulation and molecular docking were done to analyze the formation of Pepsin-Vit D<sub>3</sub> complexes. Molecular docking findings demonstrated the interaction of Vit D<sub>3</sub> with pepsin mainly involved van der Waals forces and hydrogen bonds that were in good agreement with the fluorescence results. Finally, MDS findings including RMSD, RMSF, and RG confirmed all the experimental data.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125956"},"PeriodicalIF":4.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520088","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}

引用次数: 0

Wearable SERS devices in health management: Challenges and prospects

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-26 DOI: 10.1016/j.saa.2025.125957

Biqing Chen, Jiayin Gao, Haizhu Sun, Zhi Chen, Xiaohong Qiu

{"title":"Wearable SERS devices in health management: Challenges and prospects","authors":"Biqing Chen, Jiayin Gao, Haizhu Sun, Zhi Chen, Xiaohong Qiu","doi":"10.1016/j.saa.2025.125957","DOIUrl":"10.1016/j.saa.2025.125957","url":null,"abstract":"<div><div>Surface-Enhanced Raman Scattering (SERS) is an advanced analytical technique renowned for its heightened sensitivity in detecting molecular vibrations. Its integration into wearable technologies facilitates the monitoring of biofluids, such as sweat and tears, enabling continuous, non-invasive, real-time analysis of human chemical and biomolecular processes. This capability underscores its significant potential for early disease detection and the advancement of personalized medicine. SERS has attracted considerable research attention in the fields of wearable flexible sensing and point-of-care testing (POCT) within medical diagnostics. Nonetheless, the integration of SERS with wearable technology presents several challenges, including device miniaturization, reliable biofluid sampling, user comfort, biocompatibility, and data interpretation. The ongoing advancements in nanotechnology and artificial intelligence are instrumental in addressing these challenges. This review provides a comprehensive analysis of design strategies for wearable SERS sensors and explores their applications within this domain. Finally, it addresses the current challenges in this area and the future prospects of combining SERS wearable sensors with other portable health monitoring systems for POCT medical diagnostics. Wearable SERS is a promising innovation in future healthcare, potentially enhancing individual health outcomes and reducing healthcare costs by fostering preventive health management approaches.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125957"},"PeriodicalIF":4.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520087","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}

引用次数: 0

Spectroscopic insights into the thermal aging process of lithium-ion battery electrolytes

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-26 DOI: 10.1016/j.saa.2025.125926

Ziyi Wang , Yulai Wei , Pinyi Wang , Ruimin Song , Sida Zhang , Changding Wang , Zhiwei Shen , Weigen Chen

{"title":"Spectroscopic insights into the thermal aging process of lithium-ion battery electrolytes","authors":"Ziyi Wang , Yulai Wei , Pinyi Wang , Ruimin Song , Sida Zhang , Changding Wang , Zhiwei Shen , Weigen Chen","doi":"10.1016/j.saa.2025.125926","DOIUrl":"10.1016/j.saa.2025.125926","url":null,"abstract":"<div><div>The thermal aging process of lithium-ion battery electrolyte was studied using Raman spectroscopy and fluorescence spectroscopy. The system studied is specifically a carbonate-based electrolyte containing lithium hexafluorophosphate (LiPF<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>). Raman spectroscopy results show that LiPF<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> will decompose and produce substances with significant fluorescence effects under the thermal aging. The fluorescence spectrum results also show that the concentration of this fluorescent substance has a significant positive correlation with the intensity of thermal aging. The mechanism behind the above experimental phenomena was explained and verified by <em>Ab Initio</em> Molecular Dynamics (AIMD) and Density Functional Theory (DFT). AIMD confirmed that LiPF<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> can decompose and polymerize into polyfluorophos-phoric acid (PFPA) with different degrees of polymerization at elevated temperature. Then, the theoretical fluorescence spectra and excited state transition of PFPA based on DFT prove that the source of the fluorescence effect is the PFPA molecule, and specifically comes from the transition of <span><math><mi>π</mi></math></span> electrons and lone pair electrons on oxygen atoms.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125926"},"PeriodicalIF":4.3,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511813","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}

引用次数: 0

In vitro reversible photoinactivation in a novel variant of Mnemiopsin 2

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-25 DOI: 10.1016/j.saa.2025.125958

Hanieh Ramezani , Vahab Jafarian , Khosrow Khalifeh , Akram Shirdel , Fatemeh Khatami

{"title":"In vitro reversible photoinactivation in a novel variant of Mnemiopsin 2","authors":"Hanieh Ramezani , Vahab Jafarian , Khosrow Khalifeh , Akram Shirdel , Fatemeh Khatami","doi":"10.1016/j.saa.2025.125958","DOIUrl":"10.1016/j.saa.2025.125958","url":null,"abstract":"<div><div>Incubation of Mnemiopsin with coelenterazine in a dark medium in the presence of oxygen molecules leads to the formation of functional bioluminescent complexes, which initiate light emission upon coordination of calcium ions. However, the functional complex is inhibited when exposed to environmental light. The photoinactivation is reversible in vivo by restoring the live organism to a dark medium, but it is irreversible in Mnemiopsin extracts in vitro. It has been suggested that the photoinactivation of Mnemiopsin results from the dissociation of coelenterazine and oxygen from the photoprotein. Accordingly, the dissociated chromophore differs from free coelenterazine due to the coordination of oxygen in its structure. In this study, while working on several mutants of Mnemiopsin 2, we accidentally observed that a mutant of Mnemiopsin 2, P181D, can recover its light-emitting ability after being treated with light. Compared with the wild-type Mnemiopsin, which completely loses its luminescence activity after 1 min of exposure to light, under similar conditions, the mutant exhibited 71 % of its original activity. Further studies showed that its activity after 60 min of exposure to light was 20.3 % of the original activity under standard conditions. To elucidate this observation, we extended our study and found that replacing Proline, a neutral residue with limited conformational space, with Aspartic acid, a charged residue with greater conformational space, increased the cooperativity of interactions within the photoprotein molecule and enhanced the affinity of the core structure for coelenterazine and oxygen.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125958"},"PeriodicalIF":4.3,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511790","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}

引用次数: 0

Roles of ESIPT and TICT in the photophysical process of a Zn2+ sensor: Ratiometric or turn-on

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-24 DOI: 10.1016/j.saa.2025.125949

Bingqing Sun , Yi Nan , Haoyang Song , Lei Liu , Juyoung Yoon

{"title":"Roles of ESIPT and TICT in the photophysical process of a Zn2+ sensor: Ratiometric or turn-on","authors":"Bingqing Sun , Yi Nan , Haoyang Song , Lei Liu , Juyoung Yoon","doi":"10.1016/j.saa.2025.125949","DOIUrl":"10.1016/j.saa.2025.125949","url":null,"abstract":"<div><div>The cis–trans isomerization of the C=N bond is generally believed to induce quenching in molecules containing a Schiff base. These molecules typically serve as turn-on sensors for cations, with only a few acting as ratiometric sensors. This study presents a comprehensive investigation into the photophysical processes of an unusual ratiometric sensor for Zn<sup>2+</sup> based on Schiff base, utilizing density-functional theory (DFT) and time-dependent DFT (TDDFT). By examining the potential energy surface (PES) of the S<sub>1</sub> state, multiple dynamic processes including excited state intramolecular proton transfer (ESIPT), bond twisting, and C=N isomerization were analyzed. Energy barriers and rate constants for these processes were obtained and compared to evaluate their likelihood of occurrence. It was found that C=N isomerization can only take place after an ESIPT process and leads to a non-emissive twisted intramolecular charge transfer (TICT) state, turning the probe into a turn-on sensor. However, the electron-withdrawing nature of the cyano group induces strong intramolecular charge transfer during photoexcitation and leaves the Schiff base unexcited. As a result, the ESIPT process is unfavorable, and the subsequent C=N isomerization is prevented, making the probe a ratiometric sensor. Moreover, two additional sensors with electron-donating and electron-withdrawing groups were designed, and their photophysical processes were studied, providing further support for the proposed theory.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125949"},"PeriodicalIF":4.3,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508920","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}

引用次数: 0

Unveiling the effects of conjugated gradient bridges: Inducing intramolecular charge transfer significantly enhances nonlinear response

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-23 DOI: 10.1016/j.saa.2025.125947

Songhua Chen , Xiangzhao Zhu , Yaqi Lu , Hongdan Hu , Kai Xue , Yinglin Song , Jiabei Xu , Jianhua Huang , Yaofeng Yuan

{"title":"Unveiling the effects of conjugated gradient bridges: Inducing intramolecular charge transfer significantly enhances nonlinear response","authors":"Songhua Chen , Xiangzhao Zhu , Yaqi Lu , Hongdan Hu , Kai Xue , Yinglin Song , Jiabei Xu , Jianhua Huang , Yaofeng Yuan","doi":"10.1016/j.saa.2025.125947","DOIUrl":"10.1016/j.saa.2025.125947","url":null,"abstract":"<div><div>As an important π-conjugated bridge, (<em>E</em>)-2-styrylthiophene possesses excellent electronic transport and optical properties, showing great potential in nonlinear optical (NLO) applications. In order to investigate the influence of different donor units on (<em>E</em>)-2-styrylthiophene in NLO, we synthesized three thiophene-based D-π-A conjugates with dicyanoacetylene as the acceptor and different donors (<strong>MS</strong>, <strong>PS, FS</strong>) by inducing intramolecular charge transfer (ICT). Their third-order nonlinear absorption was studied using Z-scan experiments and transient absorption spectroscopy. Due to the significant ICT, <strong>MS</strong> exhibited the highest nonlinear absorption coefficient (<em>β</em> = 1.5 × 10<sup>−9</sup> m W<sup>−1</sup>) and effective third order refractive index (<em>n<sub>2</sub></em> = -12 × 10<sup>−17</sup> m<sup>2</sup> W<sup>−1</sup>). Taking the strongest performing <strong>MS</strong> molecule as an example, we analyzed four types of conjugated bridges through theoretical calculations, which indicated that (<em>E</em>)-2-styrylthiophene has the strongest dipole moment difference (Δμ = 34.73 D). Finally, transient absorption (TA) spectroscopy revealed that the nonlinear absorption of these molecules is primarily caused by reverse saturable absorption (RSA).</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125947"},"PeriodicalIF":4.3,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143487459","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}

引用次数: 0

Biophysical and structural insights into Azamethiphos-DNA interactions

IF 4.3 2区化学

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-02-23 DOI: 10.1016/j.saa.2025.125934

Pratik Singh , Priyanka Gopi , Majji Sai Sudha Rani , Palak Sharma , Shweta Singh , Jasjeet Kaur , Mohd. Sajid Ali , Prateek Pandya

{"title":"Biophysical and structural insights into Azamethiphos-DNA interactions","authors":"Pratik Singh , Priyanka Gopi , Majji Sai Sudha Rani , Palak Sharma , Shweta Singh , Jasjeet Kaur , Mohd. Sajid Ali , Prateek Pandya","doi":"10.1016/j.saa.2025.125934","DOIUrl":"10.1016/j.saa.2025.125934","url":null,"abstract":"<div><div>Azamethiphos (AZA), an organophosphate pesticide, is well-known for its cholinesterase inhibition and associated toxic risks to non-target organisms. Its high-water solubility facilitates environmental contamination and persistence, increasing the risk of human exposure through bioaccumulation in agricultural products. This study investigates AZA’s DNA-binding potential and underlying interaction mechanisms. Using in silico techniques, we analyzed AZA’s interactions with DNA, revealing that hydrogen bonding plays a crucial role in stabilizing the AZA-DNA complex. The study found that AZA preferentially binds to AT-rich regions of Ct-DNA, suggesting it acts as a groove binder by fitting into the grooves of the DNA double helix Additionally, fluorescence spectroscopy studies of AZA with DNA were conducted at three temperatures (288 K, 298 K, and 308 K). These experiments demonstrated that AZA binds to Ct-DNA with a moderate binding affinity (3.868, 2.238 and 0.0061 x 10<sup>4</sup> LM<sup>−1</sup> at 288, 298 and 308 K respectively). Thermodynamic analysis confirmed the binding process is spontaneous (ΔG < 0), enthalpy driven (ΔH < 0, ΔS < 0) and facilitated by the presence of hydrogen bonds and van der Waals. These findings provide molecular-level insights into AZA’s interactions with Ct-DNA, emphasizing its potential effects on genetic material. Understanding these interactions is crucial for assessing AZA’s biological risks.</div></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":"334 ","pages":"Article 125934"},"PeriodicalIF":4.3,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520067","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}

引用次数: 0