Novel Eu3+ and Tb3+ ions-doped Ca2Li2Si2O7 luminescent materials were prepared by a low-temperature solid-state reaction technique for LED application. The electronic transitions of 5D0 → 7F2 (Eu3+) and 5D4 → 7F5 (Tb3+) have caused the luminescent material to exhibit strong luminosity in 613 nm (red) and 545 nm (green), respectively. Fourier transform infrared (FT-IR) spectra were applied for the identification of functional groups, and powder X-ray diffraction (XRD) was used for structural analysis. Morphological data was gathered using scanning electron microscopy (SEM). Its color was also determined by calculating the CIE coordinates. The excitation, PL properties, and luminescence decay time of the emission transitions of Eu3+ (5D0 → 7F2) and Tb3+ (5D4 → 7F5) were measured in order to analyze luminosity spectra.
{"title":"Synthesis and investigation of the optical characteristics of RE3+ activated Ca2Li2Si2O7 (Rare earth = Eu, Tb) phosphor for W-LED application","authors":"Pragati Tale , Ashok Mistry , Bharti Bawanthade , Ashish Mathur , S.J. Dhoble","doi":"10.1016/j.chphi.2024.100752","DOIUrl":"10.1016/j.chphi.2024.100752","url":null,"abstract":"<div><div>Novel Eu<sup>3+</sup> and Tb<sup>3+</sup> ions-doped Ca<sub>2</sub>Li<sub>2</sub>Si<sub>2</sub>O<sub>7</sub> luminescent materials were prepared by a low-temperature solid-state reaction technique for LED application. The electronic transitions of <sup>5</sup>D<sub>0</sub> → <sup>7</sup>F<sub>2</sub> (Eu<sup>3+</sup>) and <sup>5</sup>D<sub>4</sub> → <sup>7</sup>F<sub>5</sub> (Tb<sup>3+</sup>) have caused the luminescent material to exhibit strong luminosity in 613 nm (red) and 545 nm (green), respectively. Fourier transform infrared (FT-IR) spectra were applied for the identification of functional groups, and powder X-ray diffraction (XRD) was used for structural analysis. Morphological data was gathered using scanning electron microscopy (SEM). Its color was also determined by calculating the CIE coordinates. The excitation, PL properties, and luminescence decay time of the emission transitions of Eu<sup>3+</sup> (<sup>5</sup>D<sub>0</sub> → <sup>7</sup>F<sub>2</sub>) and Tb<sup>3+</sup> (<sup>5</sup>D<sub>4</sub> → <sup>7</sup>F<sub>5</sub>) were measured in order to analyze luminosity spectra.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100752"},"PeriodicalIF":3.8,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419281","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}
Pub Date : 2024-09-27DOI: 10.1016/j.chphi.2024.100749
Redi Kristian Pingak , Amine Harbi , Soukaina Bouhmaidi , Albert Z. Johannes , Nikodemus U.J. Hauwali , Wahidullah Khan , Fidelis Nitti , David Tambaru , M. Moutaabbid , Larbi Setti
This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The results indicated that both materials exhibit chemical and structural stability, with equilibrium lattice constants of 10.08 Å and 10.55 Å for Tl2GeCl6 and Tl2GeBr6, respectively. The calculated elastic parameters and elastic moduli data also demonstrated that the new double perovskites exhibit mechanical stability while the calculated electronic band structure and the density of states using the PBE functional indicated that the materials are semiconductors with energy gap values of 0.3 eV for Tl2GeBr6 and 1.72 eV for Tl2GeCl6, respectively. Using more accurate SCAN approximation, the energy gaps were refined to 0.53 eV for Tl2GeBr6 and 2.10 eV for Tl2GeCl6. Additionally, the calculated dielectric functions, extinction coefficient and absorption coefficients of Tl2GeCl6 and Tl2GeBr6 strongly suggest the exceptional optical response of these materials. Notably, Tl2GeBr6 is estimated to have a particularly strong visible-light absorption capacity, positioning it as a promising absorber for perovskite solar cells. These findings are also supported by the low reflectivity values observed. Finally, the analysis of their thermoelectric properties revealed the excellent thermoelectric properties of Tl2GeCl6 and Tl2GeBr6, as indicated by their high figures of merit, predicted to be 0.73 and 0.68 for the respective perovskites.
{"title":"Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation","authors":"Redi Kristian Pingak , Amine Harbi , Soukaina Bouhmaidi , Albert Z. Johannes , Nikodemus U.J. Hauwali , Wahidullah Khan , Fidelis Nitti , David Tambaru , M. Moutaabbid , Larbi Setti","doi":"10.1016/j.chphi.2024.100749","DOIUrl":"10.1016/j.chphi.2024.100749","url":null,"abstract":"<div><div>This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl<sub>2</sub>GeCl<sub>6</sub> and Tl<sub>2</sub>GeBr<sub>6</sub>. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The results indicated that both materials exhibit chemical and structural stability, with equilibrium lattice constants of 10.08 Å and 10.55 Å for Tl<sub>2</sub>GeCl<sub>6</sub> and Tl<sub>2</sub>GeBr<sub>6</sub>, respectively. The calculated elastic parameters and elastic moduli data also demonstrated that the new double perovskites exhibit mechanical stability while the calculated electronic band structure and the density of states using the PBE functional indicated that the materials are semiconductors with energy gap values of 0.3 eV for Tl<sub>2</sub>GeBr<sub>6</sub> and 1.72 eV for Tl<sub>2</sub>GeCl<sub>6</sub>, respectively. Using more accurate SCAN approximation, the energy gaps were refined to 0.53 eV for Tl<sub>2</sub>GeBr<sub>6</sub> and 2.10 eV for Tl<sub>2</sub>GeCl<sub>6</sub>. Additionally, the calculated dielectric functions, extinction coefficient and absorption coefficients of Tl<sub>2</sub>GeCl<sub>6</sub> and Tl<sub>2</sub>GeBr<sub>6</sub> strongly suggest the exceptional optical response of these materials. Notably, Tl<sub>2</sub>GeBr<sub>6</sub> is estimated to have a particularly strong visible-light absorption capacity, positioning it as a promising absorber for perovskite solar cells. These findings are also supported by the low reflectivity values observed. Finally, the analysis of their thermoelectric properties revealed the excellent thermoelectric properties of Tl<sub>2</sub>GeCl<sub>6</sub> and Tl<sub>2</sub>GeBr<sub>6</sub>, as indicated by their high figures of merit, predicted to be 0.73 and 0.68 for the respective perovskites.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100749"},"PeriodicalIF":3.8,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359007","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}
Pub Date : 2024-09-25DOI: 10.1016/j.chphi.2024.100746
Swati Gajbhiye , Yatish R. Parauha , Naumov G. Nikolay , S.J. Dhoble
Current research on Y2O3:Ho3+ phosphors highlight their promising luminescence properties, but often lacks an environmentally friendly synthesis method and comprehensive analysis of their applications. In this study, we address these gaps by successfully synthesizing Y2O3:Ho3+ phosphors using a green synthesis route with varying concentrations of Ho3+. Our work provides detailed characterization of their photoluminescence (PL) and thermoluminescent (TL) properties. The PL excitation (PLE) spectra reveal a distinct peak at 439 nm, attributed to the 5I8→(5K5; 5G5) transition of Ho3+ions. Upon excitation at 439 nm, the emission spectra show a sharp emission peak around 660 nm from the 5F5→5I8 transition, with the 0.1 mol% Ho3+ phosphors exhibiting particularly strong red emission, indicating their suitability for indoor plant cultivation under LED lighting. Additionally, TL properties were evaluated after gamma-ray exposure, with the highest emission intensity at 0.1 mol% Ho3+ concentration. TL glow curves were analyzed for various radiation doses using the Computerized Glow Curve Deconvolution (CGCD) method, and TL trapping parameters were determined through Chen's peak shape and the Initial Rise methods. This work demonstrates significant potential for using these phosphors to enhance indoor plant growth and for applications in thermoluminescent dosimetry (TLD).
{"title":"Structural and luminescence properties of Y2O3:Ho3+ phosphor: Potential applications in plant cultivation LEDs and thermoluminescent dosimetry","authors":"Swati Gajbhiye , Yatish R. Parauha , Naumov G. Nikolay , S.J. Dhoble","doi":"10.1016/j.chphi.2024.100746","DOIUrl":"10.1016/j.chphi.2024.100746","url":null,"abstract":"<div><div>Current research on Y<sub>2</sub>O<sub>3</sub>:Ho<sup>3+</sup> phosphors highlight their promising luminescence properties, but often lacks an environmentally friendly synthesis method and comprehensive analysis of their applications. In this study, we address these gaps by successfully synthesizing Y<sub>2</sub>O<sub>3</sub>:Ho<sup>3+</sup> phosphors using a green synthesis route with varying concentrations of Ho<sup>3+</sup>. Our work provides detailed characterization of their photoluminescence (PL) and thermoluminescent (TL) properties. The PL excitation (PLE) spectra reveal a distinct peak at 439 nm, attributed to the <sup>5</sup>I<sub>8</sub>→(<sup>5</sup>K<sub>5</sub>; <sup>5</sup>G<sub>5</sub>) transition of Ho<sup>3+</sup>ions. Upon excitation at 439 nm, the emission spectra show a sharp emission peak around 660 nm from the <sup>5</sup>F<sub>5</sub>→<sup>5</sup>I<sub>8</sub> transition, with the 0.1 mol% Ho<sup>3+</sup> phosphors exhibiting particularly strong red emission, indicating their suitability for indoor plant cultivation under LED lighting. Additionally, TL properties were evaluated after gamma-ray exposure, with the highest emission intensity at 0.1 mol% Ho<sup>3+</sup> concentration. TL glow curves were analyzed for various radiation doses using the Computerized Glow Curve Deconvolution (CGCD) method, and TL trapping parameters were determined through Chen's peak shape and the Initial Rise methods. This work demonstrates significant potential for using these phosphors to enhance indoor plant growth and for applications in thermoluminescent dosimetry (TLD).</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100746"},"PeriodicalIF":3.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142419280","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}
Pub Date : 2024-09-24DOI: 10.1016/j.chphi.2024.100744
Priya Dey , Vishal Singh , Hemant Kumar
Microbiota is defined as a class of all microorganisms which includes fungi, protozoa, bacteria and viruses. About 90 % of all microbiota in our body are found in our gut that regulates host immunity. The gut-brain axis is a bidirectional communication system that allows gut microbiota to communicate with the brain and vice versa. Studies suggest that the gut dysbiosis may enhance neurotoxic substances such as short-chain fatty-acids (SCFAs which are acetate, propionate, and butyrate) to the blood circulation and even to the brain through damaged blood brain barrier (BBB) and may cause protein aggregation which are implicated in the pathogenesis of several neurodegenerative diseases like Alzheimer’s disease (AD), Parkinson’s disease (PD), prion disease, motor neuron disease, Huntington’s disease (HD), Amyotrophic lateral sclerosis (ALS). Specifically, butyric acid are the main SCFA product that may impact on gut health. Therefore, this article aims to investigate the transport and kinetic properties such as diffusion coefficient, activation energy and radial distribution function of butyric acid in water at different temperatures through molecular dynamics simulations. The self and binary diffusion coefficient of butyric acid in water obtained from our MD simulation are found to be and , respectively at 300 K and the activation energy for self-diffusion coefficient of water estimated from the slope of versus is equal to 16.07 kJ/mol. Our results are in accordance with those obtained from the experimental values. This study offers an alternate approach to researching the diffusion of butyric acid in living organisms. This knowledge contributes to advancements in various fields, including nutrition, gastroenterology, microbiology, and pharmacology.
{"title":"Transport and Kinetic Property of the Butyric Acid in Water: A Simulation Study","authors":"Priya Dey , Vishal Singh , Hemant Kumar","doi":"10.1016/j.chphi.2024.100744","DOIUrl":"10.1016/j.chphi.2024.100744","url":null,"abstract":"<div><div>Microbiota is defined as a class of all microorganisms which includes fungi, protozoa, bacteria and viruses. About 90 % of all microbiota in our body are found in our gut that regulates host immunity. The gut-brain axis is a bidirectional communication system that allows gut microbiota to communicate with the brain and <em>vice versa</em>. Studies suggest that the gut dysbiosis may enhance neurotoxic substances such as short-chain fatty-acids (SCFAs which are acetate, propionate, and butyrate) to the blood circulation and even to the brain through damaged blood brain barrier (BBB) and may cause protein aggregation which are implicated in the pathogenesis of several neurodegenerative diseases like Alzheimer’s disease (AD), Parkinson’s disease (PD), prion disease, motor neuron disease, Huntington’s disease (HD), Amyotrophic lateral sclerosis (ALS). Specifically, butyric acid are the main SCFA product that may impact on gut health. Therefore, this article aims to investigate the transport and kinetic properties such as diffusion coefficient, activation energy and <em>radial</em> distribution function of butyric acid in water at different temperatures through molecular dynamics simulations. The self and binary diffusion coefficient of butyric acid in water obtained from our MD simulation are found to be <span><math><mrow><mn>0.8699</mn><mo>×</mo><msup><mn>10</mn><mrow><mo>−</mo><mn>9</mn></mrow></msup><msup><mi>m</mi><mn>2</mn></msup><msup><mi>s</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> and <span><math><mrow><mn>0.8714</mn><mo>×</mo><msup><mn>10</mn><mrow><mo>−</mo><mn>9</mn></mrow></msup><msup><mi>m</mi><mn>2</mn></msup><msup><mi>s</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, respectively at 300 K and the activation energy for self-diffusion coefficient of water estimated from the slope of <span><math><mrow><mi>l</mi><mi>n</mi><mo>(</mo><mi>D</mi><mo>)</mo></mrow></math></span> versus <span><math><mrow><mn>1</mn><mo>/</mo><mi>T</mi></mrow></math></span> is equal to 16.07 kJ/mol. Our results are in accordance with those obtained from the experimental values. This study offers an alternate approach to researching the diffusion of butyric acid in living organisms. This knowledge contributes to advancements in various fields, including nutrition, gastroenterology, microbiology, and pharmacology.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100744"},"PeriodicalIF":3.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324084","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}
Pub Date : 2024-09-24DOI: 10.1016/j.chphi.2024.100748
Safeena Zafar , Bilal Ahmad Khan , Ikhtiar Ahmad , Muhammad Naeem Ahmed , Aroosa Zafar , Rasool Khan , Mohamed A. El-Tayeb , Ahmed M. Awad , Tamer Shoeib , Mahmoud A.A. Ibrahim
Antimicrobial resistance is attributed to acquiring new mechanisms by microbes to combat antimicrobial agents, highlighting the necessity to discover new antimicrobial agents to protect human health. Graphene and its derivatives have shown antimicrobial potential due to their physical and chemical distinctive features. Potent antibacterial properties were observed by decorating the surface of graphene and its derivatives with inorganic nanoparticles, such as metal and metal oxide. In an attempt to reliably overcome antimicrobial resistance, the multifunctional nanocomposites, including FeO/NiO, FeO/NiO/GO, FeO/NiO/N-GO, and FeO/NiO/S-GO, were synthesized using a wet chemical method. Accordingly, the structural analysis was performed using X-ray diffraction (XRD), infrared spectroscopy (IR), energy dispersive X-ray (EDX), ultraviolet-visible spectroscopy (UV–vis), and scanning electron microscopy (SEM). For antibacterial potential, the synthesized nanocomposites were tested against non-resistant and resistant strains of bacteria. Notably, moderate antibacterial potential was found for FeO/NiO/N-GO nanocomposite with a MIC value of 12.5 μg/mL, compared to the MIC of pure Ciprofloxacin, a positive control, with a value of 1.25 μg/mL. Toward antifungal potential, the synthesized nanocomposites were assessed against various spores of fungal strains. In this regard, the synthesized nanocomposites were demonstrated as potent antifungal agents. Among the synthesized nanocomposites, FeO/NiO and FeO/NiO/S-GO exhibited the highest ZOI against Aspergillus flavus. Additionally, the activity of these nanocomposites was evaluated by means of total reducing power (TRP), total antioxidant capacity (TAC), and free radical scavenging. Further, the antioxidant, brine shrimp lethality, and hemolytic potential of the synthesized nanocomposites were evaluated to compare their effectiveness. According to brine shrimp lethality, all synthesized nanocomposites were sufficiently active, with a calculated median lethal concentration (LC50) showing ≥ 50 % mortality. The obtained results provide a promising base for the incorporation of nanocomposites in pharmaceutical and biomedical products.
抗菌剂耐药性的产生是由于微生物获得了对抗抗菌剂的新机制，这凸显了发现新的抗菌剂以保护人类健康的必要性。石墨烯及其衍生物因其独特的物理和化学特性而显示出抗菌潜力。通过在石墨烯及其衍生物表面装饰金属和金属氧化物等无机纳米粒子，可以观察到其强大的抗菌特性。为了可靠地克服抗菌性，研究人员采用湿化学方法合成了多功能纳米复合材料，包括 FeO/NiO、FeO/NiO/GO、FeO/NiO/N-GO 和 FeO/NiO/S-GO。因此，利用 X 射线衍射 (XRD)、红外光谱 (IR)、能量色散 X 射线 (EDX)、紫外-可见光谱 (UV-vis) 和扫描电子显微镜 (SEM) 进行了结构分析。在抗菌潜力方面，对合成的纳米复合材料进行了抗非耐药菌株和耐药菌株的测试。值得注意的是，FeO/NiO/N-GO 纳米复合材料具有中等抗菌潜力，其 MIC 值为 12.5 μg/mL，而阳性对照纯环丙沙星的 MIC 值为 1.25 μg/mL。在抗真菌潜力方面，对合成的纳米复合材料针对各种真菌孢子菌株进行了评估。在这方面，合成的纳米复合材料被证明是有效的抗真菌剂。在合成的纳米复合材料中，FeO/NiO 和 FeO/NiO/S-GO 对黄曲霉的 ZOI 值最高。此外，还通过总还原力（TRP）、总抗氧化能力（TAC）和自由基清除率评估了这些纳米复合材料的活性。此外，还评估了合成纳米复合材料的抗氧化性、盐水虾致死率和溶血潜能，以比较其有效性。根据盐水虾致死率，所有合成的纳米复合材料都具有足够的活性，计算的中位致死浓度（LC50）显示死亡率≥ 50%。所获得的结果为将纳米复合材料应用于制药和生物医学产品奠定了良好的基础。
{"title":"Elucidating the potential of bimetallic mixed metal oxide (FeO/NiO) in fusion with pristine and N- and S-doped graphene oxide for biomedical applications","authors":"Safeena Zafar , Bilal Ahmad Khan , Ikhtiar Ahmad , Muhammad Naeem Ahmed , Aroosa Zafar , Rasool Khan , Mohamed A. El-Tayeb , Ahmed M. Awad , Tamer Shoeib , Mahmoud A.A. Ibrahim","doi":"10.1016/j.chphi.2024.100748","DOIUrl":"10.1016/j.chphi.2024.100748","url":null,"abstract":"<div><div>Antimicrobial resistance is attributed to acquiring new mechanisms by microbes to combat antimicrobial agents, highlighting the necessity to discover new antimicrobial agents to protect human health. Graphene and its derivatives have shown antimicrobial potential due to their physical and chemical distinctive features. Potent antibacterial properties were observed by decorating the surface of graphene and its derivatives with inorganic nanoparticles, such as metal and metal oxide. In an attempt to reliably overcome antimicrobial resistance, the multifunctional nanocomposites, including FeO/NiO, FeO/NiO/GO, FeO/NiO/N-GO, and FeO/NiO/S-GO, were synthesized using a wet chemical method. Accordingly, the structural analysis was performed using X-ray diffraction (XRD), infrared spectroscopy (IR), energy dispersive X-ray (EDX), ultraviolet-visible spectroscopy (UV–vis), and scanning electron microscopy (SEM). For antibacterial potential, the synthesized nanocomposites were tested against non-resistant and resistant strains of bacteria. Notably, moderate antibacterial potential was found for FeO/NiO/N-GO nanocomposite with a MIC value of 12.5 μg/mL, compared to the MIC of pure Ciprofloxacin, a positive control, with a value of 1.25 μg/mL. Toward antifungal potential, the synthesized nanocomposites were assessed against various spores of fungal strains. In this regard, the synthesized nanocomposites were demonstrated as potent antifungal agents. Among the synthesized nanocomposites, FeO/NiO and FeO/NiO/S-GO exhibited the highest ZOI against <em>Aspergillus flavus</em>. Additionally, the activity of these nanocomposites was evaluated by means of total reducing power (TRP), total antioxidant capacity (TAC), and free radical scavenging. Further, the antioxidant, brine shrimp lethality, and hemolytic potential of the synthesized nanocomposites were evaluated to compare their effectiveness. According to brine shrimp lethality, all synthesized nanocomposites were sufficiently active, with a calculated median lethal concentration (LC<sub>50</sub>) showing ≥ 50 % mortality. The obtained results provide a promising base for the incorporation of nanocomposites in pharmaceutical and biomedical products.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100748"},"PeriodicalIF":3.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358815","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}
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 Spondias mombin, Macaranga barteri and Dicerocaryum eriocarpum 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 in vitro and in vivo studies to validate the predicted activity, and ongoing efforts are being made to pursue this line of investigation.
{"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, Abimbola Motunrayo Folami, Saheed Sabiu, 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":"9 ","pages":"Article 100745"},"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}
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 + [CnMim][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.
{"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 , Arun Upmanyu , Monika Dhiman , S.C. Sharma , Krishna Kumar Pandey , 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<sub>n</sub>Mim][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":"9 ","pages":"Article 100747"},"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}
Pub Date : 2024-09-20DOI: 10.1016/j.chphi.2024.100743
Mukesh kumar , Vikas Srivastava , Uma Devi , KhemRaj Nackwal , Mohammad Z. Ahmed , Prakash K. Shukla
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.
{"title":"In silico identification of novel CDK4 inhibitors for retinoblastoma","authors":"Mukesh kumar , Vikas Srivastava , Uma Devi , KhemRaj Nackwal , Mohammad Z. Ahmed , 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":"9 ","pages":"Article 100743"},"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}
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, Ba0.8Ca0.2ZrxNixFe12–2xO19 (0.0 ≤ x ≤ 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 Fe3⁺. 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 Ms value enhance from 24.94 (x = 0.00) to 36.84 emu/g (x = 0.60) and beyond x = 0.60, Ms values drop with an increment in Ni2+-Zr4+substitution level. A broad coercivity range lies between 4858 Oe (x = 0.0) to 653 Oe (x = 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.
{"title":"Synthesis and characterization of Ni2+- Zr4+ doped Ba-Ca M-type hexaferrites using sol-gel auto-combustion method","authors":"Mandeep Bhadan , Anshita Pangotra , Parth , Ashwani Kumar Sood , Jahangeer Ahmed , Saad M Alshehri , Norah Alhokbany , Varinder Kaur , Parambir Singh Malhi , Sachin Kumar Godara , 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<sub>0.8</sub>Ca<sub>0.2</sub>Zr<sub>x</sub>Ni<sub>x</sub>Fe<sub>12–2x</sub>O<sub>19</sub> (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 Fe<sup>3+</sup> shows that Ni<sup>2+</sup>and Zr<sup>4+</sup>ions were successfully swapped with Fe<sup>3⁺</sup>. 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 Ni<sup>2+</sup> and Zr<sup>4+</sup> dopant ions. The presence of two bands in the wavenumber range of 400 to 880 cm<sup>-1</sup> 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 Ni<sup>2+</sup>-Zr<sup>4+</sup> ions contents revealing that Ni<sup>2+</sup>-Zr<sup>4+</sup> are incorporated into BaCaM without changing its crystal structure. According to the M-H plots M<sub>s</sub> 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<sub>s</sub> values drop with an increment in Ni<sup>2+</sup>-Zr<sup>4+</sup>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 Ni<sup>2+</sup>-Zr<sup>4+</sup>. 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":"9 ","pages":"Article 100742"},"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}
Pub Date : 2024-09-19DOI: 10.1016/j.chphi.2024.100740
C.U. Vite-Morales , M.Á. Amado-Briseño , R.A. Vázquez-García , J.E. Muñoz-Pérez , M.A. Veloz-Rodríguez , E. Rueda-Soriano , A. Espinosa-Roa , O.J. Hernández-Ortiz
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.
{"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 , M.Á. Amado-Briseño , R.A. Vázquez-García , J.E. Muñoz-Pérez , M.A. Veloz-Rodríguez , E. Rueda-Soriano , A. Espinosa-Roa , 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 Fe<sup>2+</sup>, Fe<sup>3+</sup>, Pb<sup>2+</sup>, Cu<sup>2+</sup>, and Ag<sup>+</sup> 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":"9 ","pages":"Article 100740"},"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}
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