Chemical Physics Impact最新文献

{"title":"Bioprospection for antiviral compounds from selected medicinal plants against RNA polymerase of rotavirus A using molecular modelling and density functional theory","authors":"Adedayo Ayodeji Lanrewaju,&nbsp;Abimbola Motunrayo Folami,&nbsp;Saheed Sabiu,&nbsp;Feroz Mahomed Swalaha","doi":"10.1016/j.chphi.2024.100745","DOIUrl":"10.1016/j.chphi.2024.100745","url":null,"abstract":"<div><div>Rotavirus A (RVA) infection remains a significant global health challenge, especially in developing countries, causing severe dehydrating diarrhoea in children under five years of age. Despite the availability of four World Health Organization (WHO) pre-qualified vaccines, their availability, particularly in low-income countries, pose significant challenges. Currently, there are no specific anti-rotaviral medications hence, the urgency to develop novel therapeutics against rotavirus infection. Thus, this study explored the potential of secondary metabolites of <em>Spondias mombin, Macaranga barteri</em> and <em>Dicerocaryum eriocarpum</em> as novel inhibitors of the RNA-dependent RNA polymerase (VP1) of rotavirus A using computational techniques. Pharmacokinetics parameters were adopted to screen the top 20 metabolites with high affinity for the target, initially identified through a docking study. Furthermore, the ability of the resulting compounds to modulate the investigated target was assessed using molecular dynamics (MD) simulation, while density functional theory (DFT) calculations were conducted to predict the molecular properties of the top-ranked compounds. Except for ellagic acid hexoside (-33.14 kcal/mol), all the leads had higher binding free energy values relative to sofosbuvir (-36.58 kcal/mol) following a 120 ns MD simulation. Overall, the resulting complexes with the lead compounds demonstrated acceptable stability, reduced flexibility and compactness, with spiraeoside (-51.02 kcal/mol) displaying more favourable thermodynamics metrics, albeit with a lesser binding free energy relative to chrysoeriol 7-glucuronide (-58.36 kcal/mol). The binding free energy and thermodynamic parameters of the top-hit compounds could be attributed to their respective bond interactions and molecular orbital properties except chrysoeriol 7-glucuronide, with a need for additional structural adjustment to enhance its thermodynamic properties. Thus, these findings indicate the potential modulatory ability of the lead compounds against the VP1 protein of RVA, underscoring the importance of further <em>in vitro</em> and <em>in vivo</em> studies to validate the predicted activity, and ongoing efforts are being made to pursue this line of investigation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324083","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":"Physicochemical and catalytic behavior of binary mixtures of n-alkyl imidazolium bromide ionic liquids with poly (ethylene glycol)-400: Application of flory statistical theory","authors":"Anup Kumar ,&nbsp;Arun Upmanyu ,&nbsp;Monika Dhiman ,&nbsp;S.C. Sharma ,&nbsp;Krishna Kumar Pandey ,&nbsp;K.C. Juglan","doi":"10.1016/j.chphi.2024.100747","DOIUrl":"10.1016/j.chphi.2024.100747","url":null,"abstract":"<div><div>In this work, Flory statistical theory is employed to predict the important physicochemical properties namely density, isothermal compressibility, internal pressure, coefficient of volume expansion, energy of vaporization, heat of vaporization, cohesive energy density, solubility parameter and polarity index for three binary mixtures of PEG-400 + [C_nMim][Br], where n=4, 6, and 8 at different temperatures (T= 298.15 K, 308.15 K, and 318.15 K). Furthermore, the applicability of Flory statistical theory to predict certain physicochemical properties has been verified. Excess properties viz., excess enthalpy, excess Gibbs free energy, and excess entropy are also determined for these binary mixtures. The variation of energy of vaporization, heat of vaporization, solubility parameter and excess parameters are used to analyze the catalytic behavior and prevalent molecular interactions of these mixtures.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324085","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":"In silico identification of novel CDK4 inhibitors for retinoblastoma","authors":"Mukesh kumar ,&nbsp;Vikas Srivastava ,&nbsp;Uma Devi ,&nbsp;KhemRaj Nackwal ,&nbsp;Mohammad Z. Ahmed ,&nbsp;Prakash K. Shukla","doi":"10.1016/j.chphi.2024.100743","DOIUrl":"10.1016/j.chphi.2024.100743","url":null,"abstract":"<div><div>Retinoblastoma is a kind of cancer that mostly affects children's eyes, and this study intends to find drugs that can suppress the protein kinase cyclin-dependent kinase 4 (CDK4). CDK4 overexpression leads to the hyper-phosphorylation of RB tumor suppressor protein, which ultimately results in uncontrolled cell division. Aberration of cell cycle regulation, specifically the excessive expression of transcription factors responsible for uncontrolled cell division causes retinoblastoma progression. Hence, we screened 25,000 kinase-targeted small molecules against CDK-4 by Glide in Maestro, the top 11 were chosen based on docking scores, binding modes, chemical variety, and other parameters. We ran molecular dynamics (MD) simulations of top hits found in the docking studies and determined their free binding energy. This helped us to understand their thermodynamic and dynamic properties, as well as confirm the docking results, finally the two most promising ligands (3396 and 960) were obtained. As a result of our research, we have identified promising new compounds for treating retinoblastoma. To validate the possible therapeutic and preventative effects of this ligand, rigorous experimental validation, animal studies as well as clinical trials would be required.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324081","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 and characterization of Ni2+- Zr4+ doped Ba-Ca M-type hexaferrites using sol-gel auto-combustion method","authors":"Mandeep Bhadan ,&nbsp;Anshita Pangotra ,&nbsp;Parth ,&nbsp;Ashwani Kumar Sood ,&nbsp;Jahangeer Ahmed ,&nbsp;Saad M Alshehri ,&nbsp;Norah Alhokbany ,&nbsp;Varinder Kaur ,&nbsp;Parambir Singh Malhi ,&nbsp;Sachin Kumar Godara ,&nbsp;Rohit Jasrotia","doi":"10.1016/j.chphi.2024.100742","DOIUrl":"10.1016/j.chphi.2024.100742","url":null,"abstract":"<div><div>This work aims to study the effect of Zr-Ni dopant on the structure and traits of M-type barium calcium hexaferrites (BaCaM). For the first time, Ba_0.8Ca_0.2Zr_xNi_xFe_12–2xO₁₉ (0.0 ≤ <em>x</em> ≤ 1.0) samples are synthesized employing the SGACM (sol-gel auto-combustion method). The pure phase formation of BaCaM was established by XRD data Rietveld refinement. An augmentation in both the lattice parameters (‘a’ as well as ‘c’) owing to the higher ionic radii of dopant ions as compared to Fe³⁺ shows that Ni²⁺and Zr⁴⁺ions were successfully swapped with Fe^3⁺. The \"c/a\" ratio lies between 3.93–3.96 disclosing that the synthesized materials possess an M-type hexagonal ferrite structure. The reduction in crystallite with an increase in doping level might be due to lattice strain generated by the larger size of Ni²⁺ and Zr⁴⁺ dopant ions. The presence of two bands in the wavenumber range of 400 to 880 cm^-1 in FTIR spectra corresponds to the Fe–O stretching in octahedral and tetrahedral locations. The Raman peaks widen without any shifting of the peak with an increment in Ni²⁺-Zr⁴⁺ ions contents revealing that Ni²⁺-Zr⁴⁺ are incorporated into BaCaM without changing its crystal structure. According to the M-H plots M_s value enhance from 24.94 (<em>x</em> = 0.00) to 36.84 emu/g (<em>x</em> = 0.60) and beyond <em>x</em> = 0.60, M_s values drop with an increment in Ni²⁺-Zr⁴⁺substitution level. A broad coercivity range lies between 4858 Oe (<em>x</em> = 0.0) to 653 Oe (<em>x</em> = 1.0), decreasing monotonically with substitution in Ni²⁺-Zr⁴⁺. All the synthesized material exhibits a reduction in dielectric constant value as frequency increases. Ni-Zr-doped BaCaM materials could be a suitable candidate for magnetic recording media and microwave absorber applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319284","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":"Solvent-free mechanosynthesis of Schiff bases derived from thiadiazole with potential application in sensing ionic species and NLO applications","authors":"C.U. Vite-Morales ,&nbsp;M.Á. Amado-Briseño ,&nbsp;R.A. Vázquez-García ,&nbsp;J.E. Muñoz-Pérez ,&nbsp;M.A. Veloz-Rodríguez ,&nbsp;E. Rueda-Soriano ,&nbsp;A. Espinosa-Roa ,&nbsp;O.J. Hernández-Ortiz","doi":"10.1016/j.chphi.2024.100740","DOIUrl":"10.1016/j.chphi.2024.100740","url":null,"abstract":"<div><div>In this work, we report the solvent-free mechanosynthesis of three Schiff bases (SBs) derived from 1,3,4-thiadiazole covalently bonded to indole (Th-In), quinoline (Th-Qn) and triphenylamine (Th-TPA) groups. This green chemistry method showed a drastic reduction in reaction time and avoidance of solvents for obtaining SBs, with good reaction yields. The molecular structures of SBs were investigated by computational chemistry calculations, with global reactivity parameters indicative of electron acceptor behavior, estimation of frontier molecular orbitals, and their theoretical band gaps of 3.49 and 3.4 eV for Th-In and Th-Qn, respectively, and the lowest of 299 eV for Th-TPA. To evaluate the possible NLO response, the hyperpolarizabilities (β) were also estimated, which are several orders of magnitude higher than the urea value used as a reference. The absorption and emission spectra were calculated using TD-DFT. These results showed a larger redshift for Th-TPA, with possible charge transfer processes more intense than those obtained for Th-In and Th-Qn. The photophysical properties of the Schiff bases were determined, with band gap values for Th-In, Th-Qn, and Th-TPA of 2.53, 2.66, and 2.39 eV in solution and 2.77, 2.26, and 2.21 eV in film, respectively. When the SBs were evaluated as potential naked-eye colorimetric chemosensors, colorimetric changes were observed in Fe²⁺, Fe³⁺, Pb²⁺, Cu²⁺, and Ag⁺ ions, with Ag+ being the most promising. Z-scan was used to evaluate the nonlinear response of the SBs and showed saturable absorber behavior with self-focusing processes. Cyclic voltammetry was used to determine the electrochemical band gaps, which were 2.70, 2.71, and 1.98 eV for Th-In, Th-Qn, and Th-TPA, respectively. Th-TPA exhibits superior optical and electrical properties among the three SBs investigated. In addition, it exhibits photochromism, which can be used in conjunction with its other properties in NLO and sensor applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319285","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":"Modulating phononic landscapes: The role of silicon ion bombardment in tailoring Si/Si+Ge and SiO2/SiO2+Ge superlattices for advanced neutron superreflector applications","authors":"Clyde Varner ,&nbsp;Jonathan Lassiter ,&nbsp;Satilmis Budak","doi":"10.1016/j.chphi.2024.100731","DOIUrl":"10.1016/j.chphi.2024.100731","url":null,"abstract":"<div><div>This study investigates the effects of silicon ion bombardment on the phononic properties of Si/Si+Ge and SiO2/SiO2+Ge superlattices to enhance neutron superreflector technology. Through precise ion implantation and Fourier Transform Infrared Spectroscopy (FTIR), we observed significant alterations in transverse and longitudinal optical phonon modes. The Si/Si+Ge system exhibited notable blueshifts and intensity changes, while SiO2/SiO2+Ge showed increased lattice disorder and peak broadening. These findings highlight ion bombardment's potential to optimize phononic landscapes for improved nuclear reactor safety and efficiency via advanced phonon engineering.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319286","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":"Microstructure and functional properties of light weight AlMgxTiSnZn high entropy alloy","authors":"Satya Prasad Maddula ,&nbsp;Venkata Swamy Naidu Neigapula ,&nbsp;Balaji Rao Ravuri","doi":"10.1016/j.chphi.2024.100738","DOIUrl":"10.1016/j.chphi.2024.100738","url":null,"abstract":"<div><div>Lightweight high-entropy alloys (LWHEAs) present new opportunities for exploring innovative, low-cost materials with a high strength-to-weight ratio, thanks to their expansive alloy-design space. This study introduces the newly designed AlMg_xTiSnZn HEAs to examine the relationship between microstructure, phase stability, and functional properties (including mechanical, thermal, and electrochemical properties alongside oxidation resistance). These alloys were produced by mechanically mixing them in a high-energy ball mill (HEBM), followed by heating with spark plasma sintering (SPS). Thermodynamic calculations were utilized to ascertain the phase structure. XRD studies revealed a predominant ordered BCC phase with minor peaks indicating a tetragonal structure. The correlation between microhardness (H_v) and fracture strength (σ_f) with Mg content indicates that the HEA sample featuring the highest microhardness concurrently exhibits the highest fracture strength (AlMgTiSnZn). This AlMgTiSnZn HEA sample, noted for its high corrosion resistance and distinct properties (such as favorable over-potential, low corrosion current density (I_corr), and minimal corrosion rate), is particularly promising for high-temperature applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319281","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":"Advanced ultrasound vibration potential imaging","authors":"Fria Hossein,&nbsp;Panagiota Angeli","doi":"10.1016/j.chphi.2024.100728","DOIUrl":"10.1016/j.chphi.2024.100728","url":null,"abstract":"<div><div>Ultrasound Vibration Potential Imaging (UVPI) involves the detection of an electric signal resulting from ultrasound pulses passing through ionic fluids or colloidal systems. The process encompasses the exposure of ionic fluids, or nanoparticle suspensions to external ultrasound pressure waves, inducing ions and nanoparticles to vibrate and produce an electric potential. This potential is then recorded using an electrode sensor connected to the sample of interest. This article reviews the main concepts of UVPI, including the two main types of the technique, Colloid Vibration Potential (CVP) and Ion Vibration Potential (IVP). It is shown that UVPI can detect physicochemical structures of ions and tissue strata that are indiscernible through traditional ultrasound methods, examining specimens like ionic solutions, particle suspensions, and animal (pork) tissue. . The paper demonstrates the potential of UVPI in applications in engineering for nanoparticle and ionic electrolyte analysis, and in medical diagnostics and research. It can potentially be used for tumour diagnostics by analysing the vibrational responses of tissues to ultrasound waves, allowing for the early detection and characterization of tumours.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319283","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":"Sm3+ activated Ba3LaNa(PO4)3F fluorophosphate phosphor: Synthesis, characterization and their photoluminescence investigation for warm WLEDs","authors":"Rahul V. Tikale ,&nbsp;Abhijeet R. Kadam ,&nbsp;Ashish Mathur ,&nbsp;S.J. Dhoble","doi":"10.1016/j.chphi.2024.100741","DOIUrl":"10.1016/j.chphi.2024.100741","url":null,"abstract":"<div><div>In this present research report, the series of Ba₃LaNa(PO₄)₃Fphosphor doped with Sm³⁺ was successfully synthesized by using a high-temperature solid-state reaction method. The phase purity was examined using X-ray diffraction (XRD), which confirmed a pure phase of prepared material after sintering the sample at 700 °C. Fourier transform infrared (FT-IR) spectra showed absorption bands corresponding to the stretching and vibrational modes of PO₄ in phosphate. Scanning electron microscopy (SEM) images displayed the morphology of sample and agglomerated structure of micron-sized particles. Photoluminescence excitation (PLE) and emission spectra of the Ba₃LaNa(PO₄)₃F: Sm³⁺ phosphors were studied. When excited with near-UV light, the phosphor showed three prominent peaks at 567, 604, and 643 nm. The emission spectra for different concentrations of Sm³⁺ ions were also measured to find the optimal dopant concentration. The highest intensity was observed at a 2.0 mol% concentration of Sm³⁺ ions at 604 nmwith concentration quenching occurring beyond this point. The CIE chromaticity coordinates for the different concentration phosphor were located in the orange-red region, indicating its characteristic light emission. So therefore, these results suggested that the synthesized reddish-orange light-emitting Ba₃LaNa(PO₄)₃F: Sm³⁺prepared phosphor is promising for applications in white light-emitting diodes (WLEDs).</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319280","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":"Self-emitting yellow phosphor with enough quantum efficiency and thermal stability for light emitting diodes","authors":"A.K. Bedyal ,&nbsp;Rajan Singh ,&nbsp;H.C. Swart ,&nbsp;Vinay Kumar","doi":"10.1016/j.chphi.2024.100739","DOIUrl":"10.1016/j.chphi.2024.100739","url":null,"abstract":"<div><div>To get high quality white light from the combination of blue light emitting diode (LED) and yellow emitting YAG phosphor is still an issue. Herein, we report a self-emitting Zn₃(VO₄)₂ yellow phosphor synthesized by combustion method (CM) and co-precipitation method (CPM). Urea was used as a fuel for combustion and sodium hydroxide was used as precipitating agent for co-precipitation route. Under near UV excitation, the phosphors emit in the yellow region with an asymmetric emission band towards the higher wavelength in the range from 400 nm to over 800 nm due to the charge transfer transition of an electron from the oxygen to the tetrahedra VO₄ with T_d symmetry. The luminescence intensity for the CPM synthesized phosphor was much higher than the CM synthesized phosphor. Temperature dependent PL results suggested that the phosphor is thermally stable and retain its 80 % of the initial brightness at 353 K. The quantum efficiency of the CPM synthesized phosphor (∼ 33 %) is also most double the CM synthesized phosphor. The overall results suggest that a UV converted yellow emitting phosphor could be a potential alternative for the combination of blue and green phosphor used in WLED. As a result, the efficiency of the white LED can be enhanced by reducing the probability of the reabsorption.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319282","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}