Chemical Physics Impact最新文献

{"title":"Enhancing the photocatalytic properties of nickel oxide nanoparticles via iron doping: Efficient degradation of eosin yellow dye","authors":"Burhan Uddin ,&nbsp;Md. Omor Farque ,&nbsp;Md. Moniruzzaman ,&nbsp;Md. Jasim Uddin ,&nbsp;Md. Kamrul Hossain ,&nbsp;Sayeda Halima Begum","doi":"10.1016/j.chphi.2024.100798","DOIUrl":"10.1016/j.chphi.2024.100798","url":null,"abstract":"<div><div>In this study, iron (Fe) doping was employed to enhance the photocatalytic performance of Nickel Oxide Nanoparticles (NiONPs), particularly in the degradation of Eosin Yellow, a representative organic dye. NiONPs were synthesized via a chemical precipitation method using nickel nitrate hexahydrate as the precursor, with iron (III) nitrate nonahydrate introduced as the dopant to achieve Fe concentrations of 2 %, 4 %, 6 %, and 8 % in the NiONPs. The resulting Fe-doped NiONPs were characterized using Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDX). The photocatalytic performance was evaluated by monitoring the degradation of Eosin Yellow under visible light irradiation. The characterization studies confirmed successful Fe doping in the NiO lattice, resulting in structural and compositional changes. Photocatalytic testing revealed that Fe doping enhanced the degradation efficiency of NiONPs for Eosin Yellow. Among the tested samples, 4 % Fe-doped NiONPs showed an impressive increase of nearly 30 % in degradation efficiency compared to undoped NiONPs. This enhancement is attributed to improved charge separation and increased light absorption, driven by the Fe dopant's influence on the electronic structure of NiONPs. The improved photocatalytic performance of Fe-doped NiONPs can be explained by the reduction of electron-hole recombination, which enhances the generation of reactive species responsible for dye degradation. These findings highlight the potential of Fe-doped NiONPs for applications in environmental remediation, especially in wastewater treatment processes aimed at removing organic pollutants.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100798"},"PeriodicalIF":3.8,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optical and photoluminescence characteristics of Pr3+-doped P2O5 +BaO+La2O3 glasses","authors":"C.R. Kesavulu ,&nbsp;Ch. Basavapoornima ,&nbsp;Pikkili Ramprasad ,&nbsp;C.J. Deviprasad ,&nbsp;Shobha Rani Depuru ,&nbsp;C.K. Jayasankar","doi":"10.1016/j.chphi.2024.100797","DOIUrl":"10.1016/j.chphi.2024.100797","url":null,"abstract":"<div><div>This paper focusses on the spectral analysis of glasses composed of Pr³⁺:barium phosphate (PBaLaPr), which are employed in visible lasers and optical amplifiers. FTIR analysis of the vibrational modes of Pr³⁺:barium phosphate glasses has been studied. Using the absorption spectra, the three Judd-Ofelt (JO) parameters (Ω_2,4,6) were calculated. The resultant JO values (× 10^–20 cm²) were estimated to be Ω₂ = 3.49, Ω₄ = 22.06, and Ω₆ = 20.48. The radiative probabilities for the fluorescence states of Pr³⁺ were determined. The luminescence spectra show the emission bands in the visible range of 480–750 nm, and when the concentration of Pr³⁺ ions increased, decrease in emission intensities is observed due to concentration quenching. A luminescence peak at 600 nm was used as a monitoring level, and a 445 nm excitation was used to assess the decay curves. The decay rates exhibit a bi-exponential pattern, meaning that as the concentration of Pr³⁺ ions increase, the lifetimes become shorter. The near infrared luminescence characteristics were studied (λ_exe = 488 nm), and the resultant spectrum contains three emission bands, ranging from 800 to 1600 nm. The results of the investigation showed that the titled PBaLaPr glasses have potentiality for the development of VIS-NIR optical amplifiers and optical display devices.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100797"},"PeriodicalIF":3.8,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reply to the comment by P. E. Tomaszewski","authors":"Debasish Panda,&nbsp;Sudhansu Sekhar Hota,&nbsp;Ram Naresh Prasad Choudhary","doi":"10.1016/j.chphi.2024.100795","DOIUrl":"10.1016/j.chphi.2024.100795","url":null,"abstract":"<div><div>This Reply mainly deals with the scientific description of the comments on the structure of the published ceramic KBiMn₂O₅. The developed material was prepared using a standard ceramic technology (high-temperature solid-state reaction technique). The high-purity ingredients (K₂CO₃, Bi₂O₃, and Mn₂O₃) were taken stoichiometrically to create a single-phase compound. The prominent X-ray diffraction pattern also matched with Bi₁₂MnO₂₀ (JCPDS 01-082-1024) and K₂Mn₄O₈ (JCPDS 00-016-0205) phases. The presence of dual phases is already written in the published article. In this Reply, we reanalyze this information. We do not agree with the statements made in the Comment.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100795"},"PeriodicalIF":3.8,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comments to paper by D. Panda et al. on KBiMn2O5","authors":"Paweł E. Tomaszewski","doi":"10.1016/j.chphi.2024.100794","DOIUrl":"10.1016/j.chphi.2024.100794","url":null,"abstract":"<div><div>The ‘novel’ complex material KBiMn₂O₅ described in the paper “Structural, morphological, dielectric, and electrical characteristics of a brownmillerite material for electronic devices: KBiMn₂O₅” written by Debasish Panda, Sudhansu Sekhar Hota &amp; R. N. P. Choudhary (Chemical Physics Impact 8 (2024) 100540), does not exist at all. The studied sample was mainly the sillenite Bi₂₄Mn₂O₄₀ instead of brownmillerite KBiMn₂O₅. The comments present the erroneous approach to the processing of diffraction data. Thus, the data from subsequent experiments are without scientific value as measured on a mixture of at least two phases.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100794"},"PeriodicalIF":3.8,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of potential inhibitors of Ubiquitin carboxyl-terminal hydrolase 21 from repurposed drugs: Implications in anticancer therapeutics","authors":"Anas Shamsi ,&nbsp;Nojood Altwaijry ,&nbsp;Moyad Shahwan ,&nbsp;Akram Ashames ,&nbsp;Dharmendra Kumar Yadav ,&nbsp;Mohammad Furkan ,&nbsp;Rizwan Hasan Khan","doi":"10.1016/j.chphi.2024.100792","DOIUrl":"10.1016/j.chphi.2024.100792","url":null,"abstract":"<div><div>Ubiquitin carboxyl-terminal hydrolase 21 (USP21) is involved in the regulation of multiple cellular processes and participates in tumorigenesis. Due to its importance in the onset and progression of cancer, USP21 has become an appealing target in anticancer drug discovery. Therefore, this study aimed to screen a collection of repurposed drugs from the DrugBank 6.0 database for possible USP21 inhibitors. At the beginning of the selection process, the library was filtered by the binding efficiency to USP21, which identified a few drug molecules with appreciable binding affinity towards the USP21 binding pocket. These shortlisted molecules were then scrutinized based on their drug profiles and biological activities, with reference to their anticancer potential. Among them, Nilotinib and Radotinib were identified as the top candidates, with higher Pa values for anticancer activity. The interaction analysis and molecular dynamics (MD) simulation study further confirmed that both Nilotinib and Radotinib bind to the important and common residues of the USP21 binding site, which may inhibit the aberrant activity of USP21 in pathological conditions. The 500 ns MD simulations showed that both drugs are capable of binding to USP21 without any significant structural changes, which justifies their likelihood of being used as repurposed agents for cancer treatment. The RMSD, <em>R</em>g, and hydrogen bond analyses showed minimal fluctuations, indicating high conformational stability. Additionally, free energy landscape (FEL) analysis supported the stability of the complexes. These results suggest that Nilotinib and Radotinib could serve as promising repurposed agents for USP21 inhibition in cancer treatment after required validation. In conclusion, the combination of docking and MD simulations highlights their potential therapeutic relevance, laying the groundwork for further development of USP21 inhibitors as anticancer drugs.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100792"},"PeriodicalIF":3.8,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Targeting PI3K/AKT/mTOR signalling pathway in non-small-cell lung carcinoma: Exploring promising bioactive natural compounds as anti-cancer agents","authors":"Anam N. Khan ,&nbsp;Rahul D. Jawarkar ,&nbsp;Magdi E.A. Zaki ,&nbsp;Aamal A. Al Mutairi ,&nbsp;Suraj N. Mali","doi":"10.1016/j.chphi.2024.100793","DOIUrl":"10.1016/j.chphi.2024.100793","url":null,"abstract":"<div><div>Lung cancer has become the most common solid tumor and the leading cause of cancer-related deaths worldwide. It is estimated that the annual mortality rate for lung cancer is 1.8 million out of which 85 % are non-small-cell lung cancer (NSCLC) cases. PI3K/Akt/mTOR signalling pathways play a critical role in both pathological and physiological situations, influencing different aspects of cell survival and proliferation in lung cancer. Despite the use of several therapies, lung cancer treatment has been found to be insufficient, leading to unsatisfactory patient outcomes. There has been a growing interest in natural compounds derived from plants, due to their easy availability, low toxicity, cost-effectiveness, and ability to regulate various biological pathways. Therefore, in the current investigation, we studied various natural compounds having an inhibitory action on PI3K/Akt/mTOR signalling pathways in lung cancer by inducing apoptosis. Further, natural compounds like vitexin, betalain, morusin, bromophenol erianin, peruvoside, and resveratrol were found to decrease Bcl-2 and Bcl-xl expression, whereas elevated BAX, caspase-3, caspase-7, and caspase-9 expression leading to apoptosis and downregulation of p-PI3K/p-Akt/p-mTOR expression in NSCLC.The ultimate goal is to create new and safe treatments for the prevention and treatment of lung cancer.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100793"},"PeriodicalIF":3.8,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of preparation atmospheres on the structural and luminescent properties of Tb-doped CaF2 thin films","authors":"M.Y.A. Yagoub,&nbsp;H.C. Swart,&nbsp;E. Coetsee","doi":"10.1016/j.chphi.2024.100791","DOIUrl":"10.1016/j.chphi.2024.100791","url":null,"abstract":"<div><div>The effect of preparation conditions, Ar/H₂ and air atmospheres, on structural and luminescent properties of CaF₂:Tb thin films was investigated. The structure of the CaF₂:Tb thin films was confirmed by X-ray powder diffraction. Cracks and big grain sizes on the thin film's surface, prepared in air atmosphere, were observed in the scanning electron microscopy images. Atomic force microscopy images for the film prepared under air atmosphere showed big particle sizes with some cracks on the surface, while a dense and smaller particle size was formed for the film prepared under Ar/H₂ atmosphere. The measured transmittance showed that the thin film prepared under Ar/H₂ exhibited slightly higher transmittance in the visible to near infrared regions. Weak emission intensity from the Tb³⁺ ion with a decrease in lifetime was observed from the film prepared under air. Whereas the film prepared under an Ar/H₂ atmosphere showed a homogenous surface morphology with intense luminescence intensity from the Tb³⁺ ion. The variation in the Tb³⁺:⁵D₄ lifetime was analysed using rate equation analysis. The presence of Tb⁴⁺ ions in the thin films was confirmed by X-ray photoelectron spectroscopy. This work highlighted the importance of the preparation atmosphere on the photoluminescence properties of CaF₂:Tb³⁺ thin films.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100791"},"PeriodicalIF":3.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of nanostructured semiconducting cerium oxide associated titanium dioxide as photoanodic material for dye sensitized solar cells","authors":"S. Ranjitha ,&nbsp;S. Bhuvaneswari ,&nbsp;R. Selva Kumar ,&nbsp;R. Thirumalaisamy ,&nbsp;Kalandar Ameer ,&nbsp;T. Selvankumar","doi":"10.1016/j.chphi.2024.100790","DOIUrl":"10.1016/j.chphi.2024.100790","url":null,"abstract":"<div><div>Using the Sol-Gel method, a cerium oxide (CeO₂) and titanium dioxide (TiO₂) nanocomposite (CeO₂-TiO₂) was created in this work and used as photoanodic components for photoelectrochemical solar cell construction. Appropriate natural dyes, including N3 dye, were found and adsorbed onto the semiconductor surface to capture light and promote electron transport at the interface between the dye and semiconductor. By forming an energy barrier at the interface between the photoanode and electrolyte, the synthesized CeO₂-TiO₂ system and N3 dye worked as a photoelectrode to lower charge recombination rates and increase photovoltaic efficiency. With an effective energy conversion efficiency of roughly 3.5 %, the measured short-circuit current density (Jsc) and open-circuit voltage (Voc) were 9.0 mAcm−2 and 680 mV, respectively. The economical manufacture of the CeO₂-TiO₂ composite for use in photoelectrochemical cells offers a viable path toward the profitable and ecologically responsible production of dye-sensitized solar cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100790"},"PeriodicalIF":3.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the influence of donor and internal acceptor on photovoltaic parameters in D-A1-π-A Dye sensitizers for efficient DSSCs","authors":"Pankaj Verma,&nbsp;Prabhakar Chetti","doi":"10.1016/j.chphi.2024.100789","DOIUrl":"10.1016/j.chphi.2024.100789","url":null,"abstract":"<div><div>In dye-sensitized solar cells (DSSCs), the efficiency of light-to-electricity conversion is significantly influenced by the choice of donor and internal acceptor units in the dye molecules. In this study, we have designed and investigated the impact of donor groups and internal acceptor units for emphasizing the performance of DSSCs. The performance of the D-A¹-π-A system has been evaluated in terms of various photovoltaic parameters such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO energy gap (HLG), excited-state oxidation potential (E_dye*), free energy of electron injection (G_inj), and open-circuit voltage (V_OC). DFT and TDDFT methodology is used to examine dye's electronic properties, including charge transfer dynamics, energy gaps, and photovoltaic parameters and to determine how these combinations influence light absorption, electron injection, and overall cell efficiency. Our findings indicate that D-A¹-π-A architectural dyes enhance light absorption spectra ranging from 309 nm to 523 nm with variation in donor and acceptor groups and facilitating more effective electron transfer to the TiO₂ semiconductor and enhancing the overall cell efficiency. Among all the studied dyes, the R4 dye containing substituted carbazole and benzotriazole unit shows a maximum efficiency of 4.48 % at a J_SC value of 15 mA cm^-2. Hence, this research showed the importance of molecular design of organic dyes and provided insights into the development of next-generation dyes for solar energy applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100789"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel benzylidene derivatives: Synthesis and their antimicrobial and anticancer studies and in silico investigations","authors":"Sarkar M.A. Kawsar ,&nbsp;Md. Ahad Hossain ,&nbsp;Mohammad I. Hosen ,&nbsp;Mehul P. Parmar ,&nbsp;Subham G. Patel ,&nbsp;Hitendra M. Patel ,&nbsp;Imtiaj Hasan ,&nbsp;Suvro Biswas ,&nbsp;Md. Abu Saleh","doi":"10.1016/j.chphi.2024.100786","DOIUrl":"10.1016/j.chphi.2024.100786","url":null,"abstract":"<div><div>Given the importance of carbohydrate-based drugs, this study focused on the synthesis of five novel analogs (<strong>3–7</strong>) of methyl 4,6<em>-O-</em>benzylidene-α-D-glucopyranoside (<strong>2</strong>, MBDG). <em>In vitro</em> antimicrobial screening revealed that these MBDG derivatives possess promising antifungal activity against <em>Aspergillus niger</em> and moderate antibacterial activity. Compound <strong>4</strong> exhibited an MIC of 0.68–2.7 mg/mL and an MBC of 1.35–5.4 mg/mL against five different bacterial strains. The insertion of various acyl groups, particularly (CH₃(CH₂)₃CO-) and (CH₃(CH₂)₄CO-) at the second and third positions of MBDG (<strong>2</strong>), increased the antimicrobial effectiveness. Compound <strong>6</strong> was found to reduce EAC (Ehrlich ascites carcinoma) cell proliferation by 30.17% at 500 μg/mL, with an IC₅₀ value of 852.47 μg/mL. Furthermore, frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses were conducted to investigate the physicochemical properties and relative reactivities of the newly synthesized MBDGs. Molecular docking analysis revealed that compounds <strong>4</strong> and <strong>5</strong> bind efficiently with binding affinities of -7.2 kcal/moL and -5.7 kcal/moL against <em>Bacillus subtilis</em> and <em>A. niger</em>, respectively, compared with the standard drug azithromycin. The stability of the protein‒ligand complexes were ascertained <em>via</em> MMPBSA binding free energy calculations and molecular dynamics (MD) simulations. These findings demonstrate that compounds <strong>4</strong> and <strong>5</strong> may be useful antimicrobial medications. An <em>in silico</em> ADMET assay was employed to evaluate the pharmacological and toxicological properties of the MBDGs.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100786"},"PeriodicalIF":3.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}