Journal of Molecular Structure最新文献

{"title":"Anti-inflammatory properties of allylic sulfone derivative: In vitro and in silico investigations using DFT and molecular dynamics","authors":"Sourav Kumar ,&nbsp;Rupali Choudhary ,&nbsp;Ghazala Khanum ,&nbsp;Shaghaf Mobin Ansari ,&nbsp;Syed Mohib Ali ,&nbsp;Gurleen Kour ,&nbsp;Saleem Javed ,&nbsp;Zabeer Ahmed ,&nbsp;Bhahwal Ali Shah","doi":"10.1016/j.molstruc.2025.142429","DOIUrl":"10.1016/j.molstruc.2025.142429","url":null,"abstract":"<div><div>The development of new agents capable of modulating the inflammatory response has attracted significant attention for managing inflammatory diseases. In our study, we investigated the use of an allylic sulfone-based compound as a potential anti-inflammatory agent. Our research involved testing this compound on LPS-induced murine macrophages, and we found it significantly reduced nitric oxide as well as levels of the pro-inflammatory cytokines TNF-α and IL-6. In addition, we used computational analyses, such as DFT calculations, molecular docking, and dynamics simulations, to understand its electronic properties and drug-receptor interactions. The results support its potential as a new anti-inflammatory agent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142429"},"PeriodicalIF":4.0,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873772","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":"Nano-encapsulation of epigallocatechin gallate (EGCG) within zeolitic imidazolate framework-8 (ZIF-8) and controlled release of EGCG","authors":"Xiaozhen Chen ,&nbsp;Yuxian Feng ,&nbsp;Xiaoyu Ye ,&nbsp;Yihan Wei ,&nbsp;Yingtao Guo ,&nbsp;Xin Guan ,&nbsp;Lihong Lan ,&nbsp;Jie Feng ,&nbsp;Heping Li ,&nbsp;Ping Lan ,&nbsp;Rimei He","doi":"10.1016/j.molstruc.2025.142425","DOIUrl":"10.1016/j.molstruc.2025.142425","url":null,"abstract":"<div><div>Epigallocatechin Gallate loaded Zeolitic Imidazolate Framework-8 (E-ZIF-8) nanoparticles were synthesized utilizing a synchronized nano-encapsulation method. The structural and characteristics of these nanoparticles were analyzed using SEM, UV–Vis, EDX, TEM, DLS, FTIR, TGA, and XRD. E-ZIF-8 was synthesized through the coordination of zinc nitrate and 2-methylimidazole in the presence of the bioactive EGCG molecules. The structure analysis results show that E-ZIF-8 presents a uniform and regular dodecahedral morphology with particle sizes below 200 nm. The zeta potential indicates that E-ZIF-8 nanoparticles exhibit a surface charge ranging from 30 to 50 mV, and TGA results show that the degradation temperature has increased, confirming a dramatic improvement in physicochemical stability. The EGCG loading capacity of E-ZIF-8 was quantified at 193±1 mg/g, showcasing substantial radical scavenging activity against both ABTS and DPPH radicals. Furthermore, E-ZIF-8 nanoparticles displayed pH-dependent drug release profiles. EGCG reached equilibrium of release within 1 hour, with cumulative release rates exceeding 90 % at both pH 6.8 and pH 2.0. In contrast, the release rates under the protective ZIF-8 delivery system were significantly reduced, with release percentages of 32.86±1.12 % and 57.82±1.66 % at the same time point. After 5 h, the cumulative release rates were only 62.56±2.10 % and 77.75±1.06 %, respectively. The synchronized nanoscale encapsulation technique effectively facilitates the encapsulation and sustained release of EGCG, demonstrating superior therapeutic efficacy compared to free EGCG. These findings suggest that the concurrent nano-encapsulation strategy of E-ZIF-8 enhances the stability and bioavailability of EGCG, positioning E-ZIF-8 as a promising pH-responsive nanoplatform for drug delivery applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142425"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873770","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 of novel series of pyrazolo[1,5-a]pyrimidines target PIM-1 kinase","authors":"Thoraya A. Farghaly ,&nbsp;Zeinab A. Muhammad ,&nbsp;Amani M.R. Alsaedi ,&nbsp;Sami A. Al-Hussain ,&nbsp;Magdi E.A. Zaki ,&nbsp;Alaa M. Abu Alnjaa ,&nbsp;Amel S. Younes","doi":"10.1016/j.molstruc.2025.142412","DOIUrl":"10.1016/j.molstruc.2025.142412","url":null,"abstract":"<div><div>PIM-1 has emerged as a promising target for the creation of therapeutic agents aimed at treating conditions marked by abnormal cell proliferation, especially cancers. This article describes the design, preparation, and assessment of biology of new pyrazolo[1,5-<em>a</em>] pyrimidines that specifically target PIM-1 kinase. Each of the novel compounds was verified for antineoplastic action <em>in vitro</em> using two colon cancer cell lines, namely HT29 and HCT-116. On the examined cells, the derivatives <strong>3b, 3 <em>g</em>-j</strong> showed a strong antitumor activity. Compound <strong>3h</strong> exhibited the highest bioactivity against the HCT-116 cell line (IC₅₀ = 3.02 µM), while its IC₅₀ value equals 2.67 µM towards HT29 cell line. Consequently, the most powerful derivative <strong>3h</strong> was preferred for additional analysis of its inhibitory potential on PIM-1 kinase, it demonstrated a substantial inhibitory influence on PIM-1 with an IC₅₀ of 0.87 μM. Furthermore, this compound exhibited a high selectivity index and was less harmful to normal cells, WI38. In addition, apoptosis induction potential of <strong>3h</strong> was calculated using a few apoptosis markers. Interestingly, relative to the control, it amplified the amount of Bax by 5.7 times, decreased the level of Bcl-2 by 0.3 times and raised the p53 level 6.4 times, suggesting that it may be able to trigger apoptosis. The goal of the molecular docking was to forecast how the target compound <strong>3h</strong> will attach to the PIM-1 binding site.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142412"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873771","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":"Syntheses, crystal structure description, anticancer, antioxidant, enzyme inhibition and DNA interaction potential of neutral hetero- and anionic homoleptic paddle-wheel copper(II) carboxylates","authors":"Niaz Muhammad ,&nbsp;Viola Viola ,&nbsp;Ishaq N. Khan ,&nbsp;Maciej Kubicki ,&nbsp;Muhammad Ikram ,&nbsp;Sadia Rehman ,&nbsp;Abdus Samad ,&nbsp;Shaukat Shujah ,&nbsp;Awal Noor ,&nbsp;Sadaf Qayyum","doi":"10.1016/j.molstruc.2025.142430","DOIUrl":"10.1016/j.molstruc.2025.142430","url":null,"abstract":"<div><div>The synthesis of neutral heteroleptic [Cu₂{(C₆H₃F₂)CH₂COO}₄(2-CH₃Py)₂] (<strong>1</strong>) and anionic homoleptic (2-NH₂PyH)₂[Cu₂{(C₆H₃F₂)CH₂COO}₆] (<strong>2</strong>) complexes is reported. The carboxylate ligand has shown bridging bidentate and bridging plus monodentate coordination in <strong>1</strong> and <strong>2</strong>, respectively. Complexes have adopted monomeric (<strong>1</strong>) and polymeric (<strong>2</strong>) paddle-wheel structural units. Hirshfeld surface analyses have shown H∙∙∙H interactions and F∙∙∙H and C∙∙∙H/O∙∙∙H H–bonds as the predominant contributions for the intermolecular interactions in <strong>1</strong> and <strong>2</strong>. Complexation have increased the biological potential of the ligand acid <strong>HL</strong>. The test compounds have shown antioxidant (DPPH &amp; •OH), alpha-amylase inhibition and anticancer activity in the order <strong>1</strong>&gt; <strong>2</strong> &gt; <strong>HL</strong>. In the DNA interaction study by UV–vis absorption titration, complexes <strong>1</strong> (Kb = 0.5 × 10⁴ M⁻¹) and <strong>2 (</strong>Kb = 8.6 × 10⁴ M⁻¹<strong>)</strong> have shown Hyperchromism with no red/blue shifts at 245 nm. Complex <strong>1</strong> has also shown Hypochromism with a minor blue shift (6 nm) at 263 nm (Kb = 9 × 10⁴ M⁻¹). Furthermore, the viscosity of SS-DNA has shown no observable change upon the addition of varying amounts of the test compounds. The UV–vis absorption titrations and viscometry have suggested groove binding interactions between complexes and SS-DNA.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142430"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848298","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":"The impact of transition metals in diphenylporphyrinato (DPP) on the capabilities for the electrocatalysis of oxygen reduction reaction (ORR)","authors":"Atmanto Heru Wibowo ,&nbsp;Annisa Nur Buana Wati ,&nbsp;Lutfia Nurdiana Hapsari ,&nbsp;Armyani Wahyu Nur Safitri ,&nbsp;Abu Masykur ,&nbsp;Adhitasari Suratman ,&nbsp;Anas Santria","doi":"10.1016/j.molstruc.2025.142424","DOIUrl":"10.1016/j.molstruc.2025.142424","url":null,"abstract":"<div><div>The transition metal complexed with different porphyrin-based ligands can influence the oxygen reduction reaction (ORR) capabilities in distinct ways, depending on the structure of the ligands. Therefore, the ORR capabilities of 5,15-diphenylporphyrinato (DPP) complexes with different transition metals (Fe, Co, Ni, Cu, Zn) were systematically investigated and compared, including an analysis of the kinetics mechanism in alkaline media. In this study, the electrocatalytic performance varied significantly depending on the metal center within the DPP cavity. Unlike typical porphyrin ligands, where Fe is often superior to other metals, CoDPP exhibited the highest reduction peak potential and the best current density. Using the Koutecky-Levich approach based on linear sweep voltammetry (LSV) measurements, the CoDPP complex supported on Vulcan XC 72R (CoDPP/C) emerged as the most promising catalyst, with an electron transfer number (n) of 3.37 at 0.7 V, a Tafel slope of 103 mV/dec, and an onset potential of 0.83 V in 0.1 M potassium hydroxide solution. Furthermore, the electron transfer number (n) increased to 3.67 at 0.7 V vs. RHE when 0.1 M sodium hydroxide was used as the electrolyte. This study also concludes that the kinetic mechanism of the Co metal complexed in DPP tends to follow a 4-electron transfer pathway. These findings highlight the significant influence of the metal center on the ORR catalytic activity of porphyrin complexes in alkaline conditions. Density Functional Theory (DFT) calculations provided insight into the electronic and adsorption properties of these complexes, highlighting the unique of CoDPP’s LUMO delocalization on both the cobalt center and porphyrin ring, a small HOMO-LUMO energy gap (2.51 eV), and the highest electron affinity (2.94 eV). Additionally, CoDPP exhibited the strongest oxygen adsorption energy (-2.56 eV), correlating with its superior experimental ORR performance. These findings establish a clear relationship between the electronic structure, adsorption properties, and catalytic activity of MDPP complexes, positioning CoDPP as a promising candidate for ORR and offering guidance for designing advanced porphyrin-based catalysts for energy applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142424"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876749","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, X-ray, DFT and antibacterial activity of a novel 1-indanone derivative","authors":"Mei Zuo ,&nbsp;Yang Chen ,&nbsp;Hongyi Zhao ,&nbsp;Ting Wu ,&nbsp;Shuzhong He ,&nbsp;Jian Huang","doi":"10.1016/j.molstruc.2025.142422","DOIUrl":"10.1016/j.molstruc.2025.142422","url":null,"abstract":"<div><div>1-Indanone is a prominent scaffold recognized for its wide range of biological activities. Numerous studies have demonstrated that 1-indanone derivatives are crucial for Alzheimer's disease, antidiarrheal, anti-proliferative, antibacterial, anti-inflammatory, anticancer agents, etc. In recent years, it has been found that this type of compound also has significant anti-plant disease activity. Novel 1-indanone derivatives were designed and synthesized based on their extensive biological activities. The compounds were characterized using ¹H NMR, ¹³C NMR, and high-resolution mass spectrometry (HRMS). Compound <strong>11</strong> (CCDC number: 2391,391) was crystallized, and its structure was determined through X-ray analysis. Additionally, density functional theory (DFT) calculations for compound <strong>11</strong> were conducted at the B3LYP/6–311 level. Ultimately, systematic biological assays indicated that the intermediate <strong>6</strong> exhibited significant inhibitory activity in vitro against the four tested plant pathogenic bacteria.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142422"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855901","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, DFT investigation, molecular docking, drug-likeness and molecular dynamic analysis of new quinoxaline-based pyrazoline derivatives","authors":"Ghazwan Ali Salman ,&nbsp;Dhafer S. Zinad ,&nbsp;Anas Alkhouri ,&nbsp;Ahmed Mahal ,&nbsp;Meriem Khedraoui ,&nbsp;Samir Chtita ,&nbsp;Meitao Duan ,&nbsp;Ahmad J. Obaidullah ,&nbsp;Hany S. Zinad","doi":"10.1016/j.molstruc.2025.142405","DOIUrl":"10.1016/j.molstruc.2025.142405","url":null,"abstract":"<div><div>A variety of quinoxaline-based pyrazoline derivatives were prepared by Suzuki–Miyaura cross-coupling reaction. Optimization for Suzuki coupling reaction was caried out and the best obtained conditions were using Pd(PPh₃)₄ as a catalyst, K₂CO₃ as the base, and 1,4 dioxane as the solvent at 120 °C for 10 h. High yields of newly synthesized compounds, ranging from 59% to 82%, have been achieved. Spectroscopic analyses, including NMR, FT-IR, and mass spectrometric methods, characterized and identified the synthesized derivatives. The results of this study will affect future changes to the structure of quinoxaline, which includes adding a pyrazoline moiety, and the therapeutic potential of pyrazoline derivatives derived from quinoxaline. The density functional theory (DFT/B3LYP) approach and the double zeta plus polarization basis set 6–31 G (d,p) for the C, H, N, and O atoms were used to investigate the optimal molecular geometries of the selected derivatives . In the docking study, the best ligand (ligand f) was selected based on drug-likeness evaluation and ADMET analysis. The results demonstrated that this ligand exhibits efficacy comparable to the standard drug, achieving a docking score of -7.3 kcal/mol against the 2az5 target. Furthermore, molecular dynamics simulations were conducted to assess the stability the ligand f. The analysis revealed that ligand f shows enhanced stability, suggesting its potential as a promising oral drug candidate targeting 2az5. The findings presented here are crucial for future structural alterations to quinoxaline-based pyrazoline derivatives and the utilization of quinoxaline derivatives' therapeutic potential as anticancer or antimicrobial drugs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142405"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855900","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":"Enhanced selective adsorption properties of graphene oxide modified with bi-ligand triazole-thione compounds for Cu(Ⅱ) and its mechanism","authors":"Xingshi Li ,&nbsp;Ruihan Zhang ,&nbsp;Linlin Chen,&nbsp;Zhihui Cheng,&nbsp;Yaoguo Huang,&nbsp;Yali Zhang","doi":"10.1016/j.molstruc.2025.142426","DOIUrl":"10.1016/j.molstruc.2025.142426","url":null,"abstract":"<div><div>A novel composite material, MIBuXATT@GO, was synthesized by functionalizing graphene oxide (GO) with a bi-ligand triazole-thione ligand, 3-methyl isobutylxanthate-4-amino-1,2,4-triazole-5-thione (MIBuXATT), for the efficient adsorption of Cu(II) ions. This modified material served as an adsorbent to enhance the selective adsorption of Cu(II) from wastewater by synergistically combining physical and chemical adsorption mechanisms. MIBuXATT@GO was characterized by XRD, SEM/EDS, and FTIR. Under the optimal conditions (pH=4, adsorbent dosage 250 mg/L, contact time 60 min), the maximum adsorption capacity of Cu(II) by the material is 97.24 mg/g, which is 1.3 times higher than that of GO. Meanwhile, the adsorption process of MIBuXATT@GO to Cu(II) is characterized as spontaneous endothermic chemisorption. Furthermore, the experimental results regarding metal ion adsorption selectivity indicate that MIBuXATT@GO exhibits superior selectivity for Cu(II) compared to Mn(II), Zn(II), Co(II), and Ni(II), which is an improvement over GO. The results indicate that MIBuXATT@GO is a promising adsorbent for the removal of Cu(II) ions from aqueous solutions, offering high capacity, rapid kinetics, and excellent selectivity. The adsorption mechanism was elucidated through FTIR, UV, XPS, and DFT calculations, revealing the critical role of the thiocarbonyl and triazole-thione functional groups in Cu(II) coordination. This work provides a new strategy for designing efficient adsorbents for heavy metal ion removal.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142426"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855903","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 and nanoformulation study of novel 1,2,3-triazole clickamers as potential antivirals against H5N1 and SARS-CoV-2","authors":"Hany F. Nour ,&nbsp;Ahmed Kandeil ,&nbsp;Yaseen A.M.M. Elshaier ,&nbsp;Nahla Sameh Tolba ,&nbsp;Mohamed Gaballah ,&nbsp;Ahmed A. El-Rashedy ,&nbsp;Tamer El Malah","doi":"10.1016/j.molstruc.2025.142384","DOIUrl":"10.1016/j.molstruc.2025.142384","url":null,"abstract":"<div><div>We have prepared and characterized a series of 1,2,3-triazole clickamers using the standard click chemistry approach. The compounds were obtained in high yields (80-90%) by the reaction of diazides with 2-ethynylpyrazine or ethynylbenzene catalyzed by Cu(I) ions via <em>in situ</em> reduction of CuSO₄. Spectroscopic analyses confirmed the chemical structures of the synthesized compounds. The antiviral evaluation revealed significant efficacy of compounds <strong>8, 9</strong>, and <strong>10</strong> against SARS-CoV-2, while compounds <strong>7</strong> and <strong>9</strong> showed strong activity against H5N1. Compound <strong>8</strong>, selected for further study, was encapsulated in ethyl cellulose nanoparticles (EC-NPs) with a size of 87.27 ± 0.9 nm. The nanoformulation showed negative zeta potential, ensuring stability and improved cell penetration. The release of compound <strong>8</strong> from the EC-NPs was controlled and sustained over time, reaching 38.72% after six hours and 88.16% after 12 hours. The nanoformulation showed significant antiviral activity and reduced the IC₅₀ value of compound <strong>8</strong> from 32.26 µM to 15.40 µM in the case of antiviral screening against SARS-CoV-2. Molecular docking experiments showed strong interactions between compound <strong>8</strong> and key proteins of SARS-CoV-2. The 1,2,3-triazoles developed in this study offer a significant contribution to the field of antiviral therapeutics and pave the way for promising clinical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142384"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864832","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":"Investigation of DNA binding and antibacterial properties of a Zn(II) Complex with an N2OS Salophen-type Ligand","authors":"Sudarshan Pradhan ,&nbsp;Pritika Gurung ,&nbsp;Anmol Chettri ,&nbsp;Uttam Kumar Singha ,&nbsp;Dipu Kumar Mishra ,&nbsp;Tanmoy Dutta ,&nbsp;Biswajit Sinha","doi":"10.1016/j.molstruc.2025.142431","DOIUrl":"10.1016/j.molstruc.2025.142431","url":null,"abstract":"<div><div>The platinum-based medication now used in chemotherapy has serious side effects, which has led to a lot of research into finding new coordination molecules with anticancer properties. To discover a new coordination complex, an unsymmetrical N₂OS Salophen-type ligand was created. ZnCl₂ and ligand were combined in a 1:1 molar ratio to yield the new Zn(II) complex. To analyze the synthesized ligand and Zn(II) complex, a variety of spectroscopic methods were employed, including NMR, UV–Vis, mass spectrometry, IR, and elemental analysis. The stability of the Zn(II) complex was also revealed by analyzing several electronic properties of its optimized structure using Density Functional Theory (DFT). As indicated by the molar conductance value the existence of chlorine as a counter ion to stabilize the complex suggests that the synthesized Zn(II) complex was electrolytic in nature. The interaction between Zn(II) complex and DNA has been studied using CT-DNA. The techniques employed in the study of DNA interaction included absorption, fluorescence, thermal denaturation, viscosity etc. All the methods confirmed that the Zn(II) complex exhibited excellent DNA binding. The ligand and Zn(II) complex's biological impact was also anticipated using SwissADME analysis. An in vitro antibacterial activity of the ligand (L2) and Zn(II) complex was conducted using strains of <em>Staphylococcus aureus, Bacillus subtilis, Klebsiella pneumoniae</em>, and <em>Escherichia coli</em>. Molecular docking studies were used to further support the earlier finding.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1339 ","pages":"Article 142431"},"PeriodicalIF":4.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869160","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}