Applied Organometallic Chemistry最新文献

{"title":"Assessment of Optimal Analytical Techniques and Computational Approaches for Investigating Toxic Elements and Compounds in Pyrotechnic Materials (Green Crackers)","authors":"Darpan Dubey,&nbsp;Amit Dubey,&nbsp;Aisha Tufail,&nbsp;Awadhesh Kumar Rai","doi":"10.1002/aoc.70361","DOIUrl":"https://doi.org/10.1002/aoc.70361","url":null,"abstract":"<div>\u0000 \u0000 <p>This study presents a comprehensive analysis of green crackers using <b>laser-induced breakdown spectroscopy (LIBS), photoacoustic spectroscopy (PAS), and UV–visible (UV–Vis) techniques</b> to evaluate their elemental composition and environmental impact. The LIBS spectra identified elemental signatures of <b>Al, Ba, Sr, Cr, and Cu</b>, along with diatomic molecular bands (AlO, SrO, and CaO), corroborated by PAS and UV–Vis spectroscopy. Additionally, PAS spectra confirmed the presence of <b>KNO₃, NH₄NO₃, and NH₄ClO₄</b>. The quantification of heavy elements such as Al, Cr, and Cu was performed using <b>atomic absorption spectroscopy (AAS)</b>. To classify different green cracker types, <b>principal component analysis (PCA)</b> was employed on the LIBS dataset. Furthermore, <b>molecular docking simulations (MDS) and Density Functional Theory (DFT)</b> were used to assess the chemical reactivity of toxic molecules and their potential interaction with lung cancer and asthma-related proteins. The toxicity predictions were further refined using absorption, distribution, metabolism, excretion, and toxicity (<b>ADMET</b>) analysis. This study offers critical insights into the safety of green crackers, integrating experimental and computational approaches to evaluate their environmental and biological impact.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144833211","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":"Efficient Application of Supramolecular Behavior in the Antimicrobial Activity and Antioxidant of Structurally Mismatched Zn and Co-MOFs","authors":"Zi-hang Yuan,&nbsp;Si-ya Zheng,&nbsp;Yu-mei Dai,&nbsp;En Tang","doi":"10.1002/aoc.70363","DOIUrl":"https://doi.org/10.1002/aoc.70363","url":null,"abstract":"<div>\u0000 \u0000 <p>The escalating global challenges posed by antibiotic resistance and oxidative stress demand the urgent development of dual-functional materials integrating both antimicrobial and antioxidant capacities to address these intertwined biological threats. This raises a pivotal question: Why not engineer a material capable of simultaneously delivering antioxidant and antibacterial functionalities? To bridge this critical gap, we strategically designed two novel Co and Zn metal–organic frameworks (MOFs) through supramolecular interactions to achieve synergistic antimicrobial–antioxidant performance, rigorously validated via multimodal characterization. Different from traditional antibiotics, these MOFs exert antibacterial effects by controlling the release of metal ions and other mechanisms. Co and Zn-MOFs demonstrated robust antimicrobial efficacy against both Gram-negative and Gram-positive bacteria, coupled with potent antioxidant properties. Zn-MOFs exhibited enhanced antibacterial activity by intensifying membrane disruption via strengthened hydrophobic interactions with bacterial surfaces, whereas Co-MOFs showcased superior antioxidant capacity derived from their redox-active nature. This study unravels the critical mechanistic interplay between metal-bacteria interfacial dynamics and the preservation of cell wall structural integrity. These MOFs redefine multifunctional material paradigms for combating drug-resistant pathogens and oxidative damage, offering transformative potential for biomedical innovations and beyond.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144832886","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":"Treatment of Aortic and Cardiac Injury Following Sepsis by Curcumin Green-Formulated Silver Nanoparticles","authors":"Qing Li","doi":"10.1002/aoc.70349","DOIUrl":"https://doi.org/10.1002/aoc.70349","url":null,"abstract":"<div>\u0000 \u0000 <p>The main secondary metabolite of turmeric is a polyphenol molecule called curcumin. According to Chinese traditional medicine, the chemical offers a number of advantages. Nevertheless, no research has examined the possible advantages of its nanoparticles in reducing sepsis-induced cardiac and aortic damage thus far. Therefore, the purpose of this work was to examine how oxidative stress markers and nitric oxide (NO) are affected by silver nanoparticles green-formulated by curcumin in sepsis-induced aortic and cardiac damage. This study characterizes and synthesizes silver nanoparticles using green formulation techniques. Several spectroscopic techniques were used to analyze the silver nanoparticles, and their ability to cure sepsis-induced cardiac and aortic damage was also investigated. Adult male Wistar rats were classified into four groups for the in vivo design: control, lipopolysaccharide, and silver nanoparticles (50 and 200 μg/kg, oral). For 14 days, lipopolysaccharide (LPS) was injected every day. Silver nanoparticle therapy began 3 days before the delivery of LPS and continued during the administration of LPS. Antioxidant enzyme, thiols, NO, and malondialdehyde (MDA) levels were assessed after the research. The findings imply that silver nanoparticles can prevent cardiovascular damage caused by LPS by reducing NO generation and enhancing redox hemostasis. Our results demonstrated that the LPS group's levels of superoxide dismutase (SOD), thiols, and catalase (CAT) were significantly reduced; these levels were subsequently restored by silver nanoparticles. Silver nanoparticles also reduced NO and MDA levels in the cardiac and aortic tissues of LPS-injected rats. The new nanoparticles might be utilized to repair human cardiac and aortic damage caused by sepsis following clinical trial research.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144832887","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":"Insights Regarding the Sonodynamic Antibacterial Activity of CCM@ZIF-8 Nanocomposite","authors":"Jing Lv,&nbsp;Danni Wang,&nbsp;Dongjing Wang,&nbsp;Xiu Ning,&nbsp;Xiao Wang,&nbsp;Xiaoyang Xu,&nbsp;Xiaofang Wang,&nbsp;Bin Liu","doi":"10.1002/aoc.70365","DOIUrl":"https://doi.org/10.1002/aoc.70365","url":null,"abstract":"<div>\u0000 \u0000 <p>Pathogenic microorganisms pose a growing threat to public health, particularly in light of the escalating challenge of antibiotic resistance. Consequently, there is a pressing demand for the development of innovative antimicrobial strategies. In recent years, sonodynamic antimicrobial chemotherapy (SACT) has emerged as a promising approach. In this investigation, we engineered a nanoscale organic–inorganic hybrid sonosensitizer Curcumin@ZIF-8 (CCM@ZIF-8), which featured a large surface area, high porosity, and excellent sonodynamic activity. It was mainly reflected that, under ultrasonic irradiation, CCM@ZIF-8 not only reduced the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values of the three strains but also its bactericidal effect was significantly higher than that of the nonultrasound group. Furthermore, mechanistic studies revealed that its superior sonodynamic antibacterial performance was attributed to the comprehensive effect, such as boosting intracellular reactive oxygen species generation, enhancing bacterial uptake of CCM, consistently releasing CCM, disrupting bacterial biofilms, inducing protein leakage, and ultimately achieving bactericidal effects. These insights contribute to a deeper understanding of the potential mechanisms underlying SACT. In conclusion, this study presents a novel antimicrobial therapeutic strategy for combating infectious diseases.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144814897","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":"Complexation Features of Quinoxalyl-Hydrazone Ligand Towards Oxo-Zirconium (IV) and Oxo-Vanadium (IV) Ions for Biological Studies and Catalytic Oxidation of Alcohols","authors":"Mohamed Shaker S. Adam,&nbsp;Ahmed Desoky M. Mohamad,&nbsp;Mustafa J. Abdelmageed Abualreish,&nbsp;Omran A. Omran,&nbsp;Zakaria S. Bakhuraisa,&nbsp;Ahmed Khalil","doi":"10.1002/aoc.70347","DOIUrl":"https://doi.org/10.1002/aoc.70347","url":null,"abstract":"<div>\u0000 \u0000 <p>Due to the facile design and strong coordinating features of hydrazones, a condensation reaction of 3,4-dihydroquinoxaline-2-carbohydrazide with 2-hydroxybenzaldehyde yielding (HLqh) was implemented aiming to examine its coordination action towards two high valent oxide metals (ZrO²⁺ and VO²⁺ ions) to give two complexes (ZrOLqh·2H₂O and VOLqh, respectively). Their molecular structures were confirmed using appropriate spectroscopic approaches, as well as the elemental composition studies, magnetic characteristics, thermogravimetric investigation, and conductivity behaviors. For the biological approach, HLqh, ZrOLqh·2H₂O, and VOLqh displayed an inhibitive behavior on the proliferated progression of three prevalent fungal and bacterial series and on three considered cancer cell lines, which were studied concerning the influence of O=M^IV ion in ZrOLqh·2H2O and VOLqh in comparison to their unbonded ligand (HLqh) on their inhibitive action. The microbial and cancer examination was elucidated within the inhibiting zone areas in mm and the half-concentration of effectiveness in mM (<i>IC</i>₅₀). Investigating the critical impact of O=M^IV ion in ZrOLqh·2H2O and VOLqh on their interacting binding to ct-DNA, as confirmed by changes in viscosity/spectrophotometric characteristics, was established. The interacting capability of ct-DNA was confirmed by referring to the Gibbs free energy, binding constant, and chromism types. The biological results were supported by docking studies. For the assessment of the catalytic potential, both ZrOLqh·2H2O and VOLqh were addressed (homogeneously) in the redox transformation of BZ (benzyl alcohol) in the presence of an oxidant (hydrogen peroxide) at 358 K. Both catalysts demonstrated performed catalytic redox action towards the formation of benzaldehyde. The yield percentage of benzaldehyde (the selective product, BZO) catalyzed by ZrOLqh·2H2O and VOLqh was 80% after 5 h and 86% after 3 h, respectively. The verified reactivity for each catalyst was attributed to the effect of metal ion nature, which was supported by a proper mechanism.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144814898","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":"Novel Cage-Like NiWO4/NH2-UIO-66 Adsorbents: Synthesis, Design, and Performance Prediction Based on Sparrow Search Algorithm","authors":"Likai Deng,&nbsp;Shifa Wang,&nbsp;Yuanyuan Zhang,&nbsp;Xinmiao Yu,&nbsp;Jinjin Ding,&nbsp;Lei Hu,&nbsp;Huajing Gao,&nbsp;Hua Yang,&nbsp;Leiming Fang,&nbsp;Jagadeesha Angadi. V,&nbsp;Shoyebmohamad F. Shaikh,&nbsp;Mohd Ubaidullah","doi":"10.1002/aoc.70359","DOIUrl":"https://doi.org/10.1002/aoc.70359","url":null,"abstract":"<div>\u0000 \u0000 <p>The cage-like NiWO₄/NH₂-UIO-66 (NNU) adsorbent was prepared by a polyacrylamide gel method combined with a hydrothermal method and was used to adsorb dyes (Congo red, CR) and antibiotics (tetracycline hydrochloride (TC), oxytetracycline hydrochloride, chlortetracycline hydrochloride, and ciprofloxacin) in wastewater. The NNU adsorbents contain only the target component and have a cage structure, a large specific surface area, and high surface active sites, as well as high adsorption capacity. When the adsorbent content was 1 g/L, the initial CR concentration was 200 mg/L, T = 298.15 K, pH = 6, and the molar ratio of NH₂-UIO-66 was 60%, the adsorption percentage of the NNU adsorbent reached 82.5%. When the temperature was increased to T = 320 K, the adsorption percentage of the NNU adsorbent increased to 96.3%. The Redlich-Peterson model provides an accurate simulation of the adsorption capacity of the NNU adsorbents. The maximum adsorption capacity of the NNU adsorbents for the adsorption of CR dye was 192.3 mg/g. The cyclic stability test showed that the NNU adsorbent could maintain its high adsorption capacity after 5 cycles. The adsorption capacity of the NNU adsorbent can be predicted most effectively using the Sparrow search algorithm due to its simplicity, few control parameters, high accuracy, fast convergence, high search accuracy, and high stability. The room temperature adsorption mechanism confirmed that the adsorption of CR dye by NNU adsorbents was mainly based on electrostatic interaction, pore filling, dipole bond force, hydrogen bond, and ion exchange, while the adsorption of TC molecules was mainly based on pore filling and ion exchange. Although this strategy requires a large amount of data to perform performance prediction, it will provide new ideas and technical references for the development of new adsorbents.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144814814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One-Step Synthesis of Self-Assembled Flower Shape CuNi-MOF-Based Nanocomposite for Non-Enzymatic Electrochemical Sensing of Atrazine in Real Sample","authors":"Shital Jyotsna Sahoo,&nbsp;Bhismadev Mahananda,&nbsp;Jyotiraditya Samantaray,&nbsp;Jaspreet Singh,&nbsp;Priyabrat Dash","doi":"10.1002/aoc.70342","DOIUrl":"https://doi.org/10.1002/aoc.70342","url":null,"abstract":"<div>\u0000 \u0000 <p>Atrazine is a pesticide that belongs to the class of chlorotriazine and has been proven to cause severe damage to the human endocrine system in case of ingestion. With its harmful effect on animals, plants, and the environment, there is a need for the development of sensor platforms that will be effective in detecting atrazine's presence in an aquatic environment. Metal–organic frameworks (MOFs), as a class of very ordered crystalline materials, have been of great interest because of their potential applications in electrochemical sensors based on distinct chemical and physical properties such as extremely high porosity, large surface area, and easily modifiable structural features. Bimetallic systems, in particular, provide MOFs with improved functionalities required for efficient electrochemical sensing. A bimetallic CuNi MOF–based binary nanocomposite with nitrogen-doped 3-dimensional rGO (N-3DrGO) was designed and was used to fabricate a sensor on the indium tin oxide (ITO) electrode. Powder X-ray diffraction (PXRD), Fourier transform infrared (FTIR), Raman spectroscopy, field emission scanning electron microscope (FESEM), transmission electron microscope (TEM), and X-ray photoelectron spectroscopy (XPS) techniques were employed for the characterization of CuNi-MOF/N-3DrGO. Further, in atrazine sensing, cyclic voltammetry (CV) analysis and square wave voltammetry (SWV) showed a decrease in current due to the blocking of electron transfer between the electrode and electrolyte interface. Later, SWV analysis showed our designed sensor can sense at a very wide range of 0.5 to 150 ppb with a limit of detection (LOD) of 0.18 ppb. This sensor also exhibited superior selectivity in the presence of other interfering ions and pesticides, stability for up to 5 weeks, and reproducibility. Lastly, a real-time sensing approach was performed by taking water, which showed an average recovery of 99.385%.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144814895","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":"Deep-Red Light-Emitting Electrochemical Cells: A Novel Ruthenium Complex Approach","authors":"Babak Pashaei","doi":"10.1002/aoc.70364","DOIUrl":"https://doi.org/10.1002/aoc.70364","url":null,"abstract":"<div>\u0000 \u0000 <p>This study presents the synthesis and characterization of a novel ruthenium(II) complex, [Ru (bpy)₂L][PF₆]₂ (RuBPPH), where L is a <i>π</i>-extended phenanthroline ligand, for application in near-infrared (NIR) light-emitting electrochemical cells (LECs). The RuBPPH complex exhibits a large Stokes shift and optimal HOMO-LUMO alignment, enabling efficient charge transfer and deep-red electroluminescence with a maximum emission wavelength of 675 nm. Photophysical and electrochemical analyses reveal that the extended <i>π</i>-conjugation of the ancillary ligand significantly enhances the device performance, achieving a maximum brightness of 2143 cd m⁻², an external quantum efficiency (EQE) of 0.62%, and a low turn-on voltage (<i>V</i>_on) of 3.4 V. Ligand design and ionic redistribution tune the emission properties of the LEC devices, resulting in a notable red shift in electroluminescence compared to solution-phase photoluminescence. These results highlight the critical role of ligand modification in optimizing deep-red LEC performance, offering insights for future material development. The study underscores the potential of ruthenium-based complexes in advancing NIR light-emitting technologies for biomedical and telecommunications applications.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144814896","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":"Synergistic Enhancement of Hydrogen Evolution From Seawater Using a ZIF-8 Integrated Polypyrrole Composite Electrocatalyst","authors":"Mohamad Fazli,&nbsp;Saleh Moradi-Alavian,&nbsp;Amir Kazempour,&nbsp;Reza Mohammadi,&nbsp;Elnaz Asghari","doi":"10.1002/aoc.70360","DOIUrl":"https://doi.org/10.1002/aoc.70360","url":null,"abstract":"<div>\u0000 \u0000 <p>This study explores the electrocatalytic performance of a new composite material, ZIF-8@PPy/3D-Ni, for hydrogen evolution reaction (HER) in water splitting. We synthesized ZIF-8 using a straightforward electrodeposition method and characterized it with X-ray diffraction (XRD), Fourier-transform infrared (FT-IR) spectroscopy, and Raman spectroscopy. The ZIF-8@PPy composite was created by electrodepositing polypyrrole (PPy) on a 3D-Ni substrate, optimizing the PPy concentration, electrodeposition time, and electrodeposition potential. Electrochemical tests showed that the ZIF-8@PPy/3D-Ni electrode had a low overpotential of 173 mV at 100 mA cm⁻². The Tafel slope for the composite was 64.3 mV dec⁻¹, indicating improved kinetics compared to PPy alone (85.5 mV dec⁻¹). Adding ZIF-8 improved the catalytic activity due to its high-surface area and nitrogen groups that helped proton absorption. The electrode's stability was confirmed by chronopotentiometry, showing promise for practical use in sustainable hydrogen production. Overall, this work demonstrates the effectiveness of ZIF-8@PPy as an electrocatalyst for HER, contributing to future renewable energy technologies.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144814894","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":"Optimizing Nickel Complex With Thiosemicarbazone for Viral (SARS-CoV-2) Applications and Cancer Therapy: Synthesis, DFT Calculations, Molecular Docking, Molecular Dynamics Simulations, and Anticancer Activity","authors":"Jebiti Haribabu,&nbsp;Murugesan Panneerselvam,&nbsp;Srividya Swaminathan,&nbsp;Rohith Ramasamy,&nbsp;Rajadurai Vijay Solomon,&nbsp;Daniel Moraga,&nbsp;Varaprasad Kokkarachedu,&nbsp;Luciano T. Costa,&nbsp;Jose A. Pino,&nbsp;Arunachalam Arulraj,&nbsp;Juan F. Santibanez,&nbsp;Nattamai Bhuvanesh","doi":"10.1002/aoc.70346","DOIUrl":"https://doi.org/10.1002/aoc.70346","url":null,"abstract":"<div>\u0000 \u0000 <p>This study delves into the synthesis, characterization, and biological evaluation of novel nickel(II) complex with isatin-based thiosemicarbazone (TSC), aimed at exploring their potential in cancer therapy. Employing a blend of experimental methodologies and computational tools, including density functional theory (DFT) calculations, molecular docking, and dynamics simulation, we investigated the stability, electronic properties, and biological effects of these compounds. Analysis via spectroscopy validated successful synthesis, offering insights into their structural characteristics, while X-ray diffraction analysis affirmed their crystalline structure. DFT calculations were utilized to assess electronic structure optimization, HOMO-LUMO energy gaps, and global parameters, with molecular modeling revealing bond angles, bond lengths, and pertinent quantum chemical factors using the DFT method. Additionally, molecular docking and MD simulations were conducted to forecast binding modes and interactions between the ligands and the SARS-CoV-2 main protease (MPro). Computational findings underscored advantageous electronic structures and potential reactivity, supported by molecular docking studies showing robust binding affinities towards vital biological targets such as the SARS-CoV-2 main protease, human ACE-2 enzyme, and VEGFR2. Furthermore, the anticancer potential of these compounds was assessed via in vitro assays on diverse cancer cell lines, unveiling selective cytotoxicity, and encouraging therapeutic prospects.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 9","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144811025","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}