Iranian Chemical SocietyPhysical Chemistry Research2322-552110420221201XRD, EPR and FT-IR Studies of Zinc Aluminium Lithium Borate (ZALB) Glases Doped with Cu2+ Ions45546014724410.22036/pcr.2022.315242.1987ENTirumala Rao BDepartment of Basic Science, Vishnu Institute of Technology, Bhimavaram-534202, Andhra Pradesh, India0000-0002-7840-3657B. Rupa Venateswara RaoDeparment of Physics, V.R. Siddhardha Engineering college, Vijayawada-520007, Andhra Pradesh, IndiaK. Venkata RaoDepartment of Physics, Government Institute of Textile Technology, Guntur, Andhra Pradesh, India0000-0001-7091-2986S. Ravi KumarDepartment of CSE, Vishnu Institute of Technology, Bhimavaram-534202, Andhra Pradesh, IndiaCh. RajyalakshmiDepartment of Basic Science, Vishnu Institute of Technology, Bhimavaram-534202, Andhra Pradesh, India0000-0002-9037-1010G.V.L. KanthDepartment of Basic Science, Vishnu Institute of Technology, Bhimavaram-534202, Andhra Pradesh, India0000-0001-7676-7580G. RamaSwamyDepartment of Basic Science, Vishnu Institute of Technology, Bhimavaram-534202, Andhra Pradesh, India0000-0001-7321-6660S. ColeDeparment of Physics, Acharya Nagarjuna University, Guntur, Andhra Pradesh, IndiaJournal Article20211116Zinc Aluminum Lithium borate (ZALB) glasses of different compositions doped with Cu2+ ions have been prepared using conventional melt quenching technique. X-Ray diffraction Electron paramagnetic resonance and Fourier transform infrared studies have been carried out for ZALB glasses. The XRD pattern of ZALB glass confirms the amorphous structure of the glass matrix. From EPR spectra in Cu2+ doped zinc aluminium lithium borate glass system, 〖 g〗_∥>g_⊥, showing the position of the Cu2+ ion in the glasses with tetragonally elongated octahedral (D4h) site. FTIR spectra showed that the increment of copper oxide caused the breaking of B-O-B bonds and by creating new and more bonds. FTIR findings likewise confirmed both the EPR and the findings of optical absorption, which suggested the major role of copper oxide in the formation of cross-linking bands.https://www.physchemres.org/article_147244_d5a85de048a37850d5b04f8115b80f6b.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Evaluation of the Thermal Properties of Ternary Mixtures of Fatty Acids for Green Thermal Energy Storage Application46147114728010.22036/pcr.2022.310340.1976ENIman KhanmohammadiDepartment of Chemical and Polymer Engineering, South Tehran Branch, Islamic Azad University, Tehran, IranLeila VafajooDepartment of Chemical and Polymer Engineering, South Tehran Branch, Islamic Azad University, Tehran, Iran0000-0002-0111-446XMohammad Hasan VakiliDepartment of Chemical Engineering, Shahreza Branch, Islamic Azad University, Shahreza, IranReza FazaeliDepartment of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran0000-0001-6498-2048Journal Article20211013In the present study, experimental and thermodynamic aspects of solid-liquid equilibrium were evaluated for ten ternary fatty acid mixtures formed by capric, undecylenic, pentadecylic, margaric, and stearic acids as potential phase change materials (PCMs). The latent heat and melting temperature of the ternary fatty acids mixtures were determined by data from differential scanning calorimetry (DSC). Furthermore, the coefficients of the non-random equation of two liquids (NRTL) thermodynamic model were calculated using quasi-binary mixing law to correlate the liquidus line of solid-liquid equilibrium for understudying ternary mixtures. The comparison between the results of the proposed thermodynamic model with the experimental data represents the average absolute deviations less than 1%, which validates the correlated thermodynamic model. The melting temperature of ternary mixtures of fatty acids studied in this study was in the range of 281-315 K with melting enthalpies of 26.09 and 45.74 kJ.mol-1, which indicated that these mixtures have good potential to utilize as low-temperature thermal energy storage.https://www.physchemres.org/article_147280_e106127106c6194a755dc023a3902d81.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Spherical α Fe2O3 Nanoparticles: Synthesis and Characterization and Its Photocatalytic Degradation of Methyl Orange and Methylene Blue47348314744910.22036/pcr.2022.313916.1980ENAliakbar Dehno KhalajiDepartment of Chemistry, Faculty of Science, Golestan University, Gorgan, IranJournal Article20211129The spherical iron oxide (α Fe2O3) nanoparticles was prepared using facile, low-cost and environmental friendly one step thermal decomposition of Fe(NO3)3∙3H2O at the presence of malic acid (mass ration 1:1) at 600°C for 3 h. The product was characterized by Fourier transform infrared (FT-IR) spectroscopy, powder X-ray diffraction (XRD), vibrating sample magnetometer (VSM) and transmission electron microscope (TEM). The FT-IR and XRD results predict the formation of single phase of rhombohedral α Fe2O3 nanoparticles. TEM image illustrated the α Fe2O3 nanoparticles were spherical shapes. VSM result show that the as-prepared α Fe2O3 nanoparticles is a ferromagnetic material with Ms of 1.96 emu/g. The photocatalytic activity of α Fe2O3 nanoparticles investigated by photodegradation of methyl orange (MO) and methyl blue (MB) in aqueous solution under visible light irradiation. The effect of pH solution, sorbent dose, contact time (0 – 120 min) and initial concentration of dyes (30, 50 and 70 mg/L) was studied. At the end of process, the catalyst could be separation and recovered using an external magnetic field. The results indicated that the α Fe2O3 nanoparticles could be used as an efficient photocatalyst for other dyes from aqueous solution and also beneficial to large-scale production.https://www.physchemres.org/article_147449_9b3498d1512c99242d97e48016ebb9ec.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Study on the Molecular Interaction of Anthocyanin-rich Eggplant Extracts with Bovine α-Lactalbumin48549414763910.22036/pcr.2022.320439.2004ENFatemeh SMohseni-ShahriDepartment of Chemistry, Bandar Abbas Branch, Islamic Azad University, Bandar Abbas 7915893144, Iran0000-0002-3103-9421Farid MoeinpourDepartment of Chemistry, Bandar Abbas Branch, Islamic Azad University, Bandar Abbas 7915893144, IranJournal Article20211218Nasunin is the main phenol-based constituent of eggplant peels, be famed for its multiple advantages and antioxidant activity. α-lactalbumin (α-lac) is a milk protein with a great nutritional worthiness due to its necessary amino acids. Mechanism of interaction of α-lac with nasunin were investigated by in silico and spectroscopy studies. The results of the fluorescence quenching experiments demonstrated a reduction in the fluorescence parts by cause of bonding approach with fluorescing residues. The particle size of α-lac and nasunin complex is considerably more than the native protein. Far ultraviolet circular dichroism outcomes indicated that the second construction of the protein was rearranged in attending nasunin. Molecular docking pointed out that hydrogen binding has a significant influence on the constitution of nasunin-α-lac complex. The results suggested that α-lac could be a perfect carrier to nasunin loading for additional uses in nutrition field.https://www.physchemres.org/article_147639_d5cb6bf0f0b6eaf7365e0c708b59d030.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Treatment and Degradation of Azo Dye Waste Industry by Electro-Fenton Process49550414764010.22036/pcr.2022.315931.1991ENAsmaa WakrimLaboratory Interface Materials Environment, Department of Chemistry, Faculty of Sciences Aïn Chock, B.P 5366 Maarif Casablanca, MoroccoZaina ZaroualLaboratory Interface Materials Environment, Department of Chemistry, Faculty of Sciences Aïn Chock, B.P 5366 Maarif Casablanca, MoroccoSanae El GhachtouliLaboratory Interface Materials Environment, Department of Chemistry, Faculty of Sciences Aïn Chock, B.P 5366 Maarif Casablanca, MoroccoJamal Jamal EddineLaboratory of Synthesis, Extraction and Physico-chemical Study of Organic Molecules, Department of Chemistry, Faculty of Sciences Aïn Chock, B.P 5366 Maarif Casablanca, MoroccoMohammed AzziLaboratory Interface Materials Environment, Department of Chemistry, Faculty of Sciences Aïn Chock, B.P 5366 Maarif Casablanca, MoroccoJournal Article20211121The Electro-Fenton technique was used to investigate the discoloration of carmoisine red azo dye solution. Carbon graphite (cathode) and platinum (anode) electrodes were used to achieve the optimal discoloration efficiency. We examined the effect of Fe2+ concentration and current density. The results showed that with 200 mA/cm2 of electrolysis current and 0.2 mM of Fe2+ at pH = 3; 93% discoloration efficiency was achieved in 60 minutes. IR, LC-MS-MS, and Ion Chromatography studies were used to evaluate the degradation process of carmoisine red. Intermediates of aromatic compounds have been identified. A possible carmoisine red degradation pathway was proposed and discussed.https://www.physchemres.org/article_147640_940b98ea40627c0a44ad8411af1ac6ed.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Activated Empty Palm Fruit Bunch for the Adsorption of Heavy Metal Ions: Kinetics and Thermodynamics50551814773610.22036/pcr.2022.319988.2002ENBernard ChukwuemekaEkeomaDepartment of Chemical Engineering, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 32610, Perak, Malaysia0000000171833577Nonni SorayaSambudiCentre of Urban Resource Sustainability (CUReS), Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar, Perak, 32610, Malaysia0000-0002-8658-1955Charles ObinecheNdukweDepartment of Chemical Engineering, Federal University of Technology Owerri, Imo State, 460114, NigeriaJournal Article20211215Equilibrium, kinetic and thermodynamic study of the adsorption capacity of activated carbon prepared from empty palm fruit bunch was done using samples of electroplating process waste stream and waste vegetable oil with the focus being on copper, iron and zinc heavy metal ions contained in the samples. Activation was chemically done using sulphuric acid at 3M concentration with furnace temperature and time being 450 oC and 3 h respectively. The equilibrium adsorption data were analysed using the Langmuir, Freundlich, Temkin and Dubinin-Radushkevich adsorption isotherms. Linear regression was used for comparing the best fit of the isotherms. The best fit to the adsorption data of the investigated heavy metal ions in both samples was found to be the Langmuir isotherm. The kinetics of the adsorption process was evaluated with the pseudo-second order kinetic model providing the best description of the adsorption kinetics in both samples. Thermodynamic parameters (ΔG0, ΔH0, ΔS0) were also calculated which together with other theoretical basis proved the adsorption mechanism in both samples to be physical. Results showed that adsorption was exothermic and spontaneous in both samples with ΔH0 for samples A and B calculated to be -1.14 x 10-2 KJ/mol and -1.68 x 10-3 KJ/mol respectively.https://www.physchemres.org/article_147736_58eefa71a9d2b2ebe3669742b33e795b.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201In Silico Prediction of Novel (TRIM24) Bromodomain Inhibitors: A Combination of 3D-QSAR, Molecular Docking, ADMET Prediction, and Molecular Dynamics Simulation51953514828610.22036/pcr.2022.331866.2040ENChedadi OussamaLIMOME Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco0000-0003-1542-3842EL Aissouq AbbdellahLaboratory of Processes, Materials and Environment (LPME), Faculty of Science and Technology, Sidi Mohamed Ben Abdellah University, Fez, Morocco0000-0001-6909-9828El Ouardi YoussefLaboratory of Separation Technology, Lappeenranta University of Technology, Lappeenranta, Finland0000-0002-3199-0006Mohammed BouachrineEST Khenifra, Sultan Moulay Sliman University, Moroccohttps://orcid.org/00Abdelkrim OuammouLIMOME Laboratory, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco0000-0002-8540-7875Journal Article20220301Recently, a new series of N-benzyl-3,6-dimethylbenzo[d]-isoxazol-5-amine derivatives and its prostate anti-cancer activity were produced and evaluated, respectively. Its compounds were perceived to have a strong inhibitory effect on the bromodomain of the related Tripartite motif-containing protein 24 (TRIM24). The 3D-QSAR study was applied utilizing the methods of Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). This gave result to the cross-validation coefficient (Q2) values of 0.850 and 0.92, the determination coefficient (R2) values of 0.998 and 0.987, respectively. The predictive capacity of these models is based on a test set of seven molecules that generated acceptable values of coefficient of determination (R2 test) of 0.793 and 0.804, corresponding respectively to CoMFA and CoMSIA., respectively. The study used molecular docking analysis to validate 3D-QSAR methods and to explain the binding site interactions and energy between the TRIM24 bromodomain receptor and the most active ligands. Based on the results of the previous model, it was allowed for us to predict new and active compounds and its pharmacokinetic properties were verified using drug-likeness and ADMET prediction. Finally, to affirm the dynamic stability and behavior of the molecules, the most appropriate docked candidate molecules were simulated by molecular dynamicshttps://www.physchemres.org/article_148286_25c4c68e5de79ac833d028e75a7ebdc3.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Effect of PVA/PEG-coated Fe3O4 Nanoparticles on the Structure, Morphology and Magnetic Properties53754714829210.22036/pcr.2022.326878.2023ENAbolfazl KhodadadiDepartment of Physics, Tehran North Branch, Islamic Azad University, Tehran, I. R. IranMohamad Rahim TalebtashDepartment of Engineering Shahriar, Branch Islamic Azad University, Shahriar, Iran0000-0002-2007-9866Majid FarahmandjouDepartment of Physics, Varamin Pishva Branch, Islamis Azad University, Varamin, IranJournal Article20211116Iron oxide (Fe3O4) nanoparticles (NPs) are the most important group of magnetic nanoparticles. This study modifies iron oxide (Fe3O4) magnetic nanoparticles (MNPs) by polyethylene glycol (PEG) and polyvinyl alcohol (PVA) coating co-precipitation method. MNPs were characterized by XRD, FTIR, TEM, DLS, and VSM analyses to study their structure, morphology, and magnetic properties. The results showed the superior properties of PEG and PVA-coated Fe3O4 compared to the pristine sample. It is illustrated that modified Fe3O4 MNPs improved magnetic saturation. The particle size of PEG-coated Fe3O4 nanoparticles was estimated at 11 nm with magnetic saturation of 60.98 emu/g and coercivity of 8.26G.https://www.physchemres.org/article_148292_fbe8e9996ea73393cdfc381a1f918a35.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Preparation of Schiff Bases Derived from Chitosan and Investigate their Photostability and Thermal Stability54955714871910.22036/pcr.2022.333808.2051ENTaiseer Abdul-kaderSalehDepartment of Chemistry, College of Science, Tikrit University, Tikrit 34001, IraqEmaad T.B.Al‐TikrityDepartment of Chemistry, College of Science, Tikrit University, Tikrit 34001, IraqEmad YousifDepartment of Chemistry, College of Science, Al-Nahrain University, 64021 Baghdad, IraqMohammed H.Al-MashhadaniDepartment of Chemistry, College of Science, Al-Nahrain University, 64021 Baghdad, Iraq0000-0002-1950-7587Ali H. JawadFaculty of Applied Sciences, Universiti Teknologi MARA, Shah Alam 40450, Selangor, MalaysiaJournal Article20220312This study intends to synthesize Schiff bases derived from chitosan and aromatic aldehyde to investigate their photo-stability. The surface morphology and chemical structure of modified polymer were characterized using different techniques such as infrared spectroscopy (FTIR), scanning electron microscope (SEM), microscopic images, atomic force microscopy (AFM), and energy dispersive X-Ray (EDX) mapping. The thermal stability of synthesized materials was determined using thermogravimetric analysis (TGA). The modification in the chemical structure and morphology of new Schiff bases were verified using FT-IR, NMR, AFM, and SEM, whereas the thermal properties were investigated by TGA. Thus it was demonstrated that the thermal stability of chitosan has improved after the modification with the corresponding aldehyde. The decomposition temperature (Td) of pure chitosan is about 220 °C while it is between 250-256 °C for modified Schiff bases. Two approaches were applied to investigate the physical photo-stability of modified chitosan the weight loss percentage, and monitoring of the functional group by FTIR. The weight loss percentages of blank films are much higher than modified chitosan polymeric films. This is because the photo-degradation of blank chitosan is faster when irradiated by UV light.https://www.physchemres.org/article_148719_c72b393ff284957f08c774237a5f2531.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Physicochemical Properties and Structural Analysis of Some Organic Solvent (OS)-Water Systems: A Quantum Mechanical Study55957014872110.22036/pcr.2022.317483.1998ENMrinal JyotiBezbaruahDepartment of Applied Sciences, Gauhati University, Guwahati-781014, Assam, India0000-0002-4894-6204Pratyashee BarukialDepartment of Applied Sciences, Gauhati University, Guwahati -781014, Assam, India0000-0002-7445-6612Benzir AhmedDepartment of Applied Sciences, Gauhati University, Guwahati -781014, Assam, India0000-0002-3221-3030Ibrahim AliDepartment of Applied Sciences, Gauhati University, Guwahati -781014, Assam, India0000-0002-9309-6456Bipul BezbaruahGauhati University/0000-0003-1534-7405Journal Article20220125Molecular interaction occurs in organic solvent and water is a common phenomenon; but there observes a significant changes in physicochemical properties of organic solvent (OS)-water system, which may also affect the stability of such complexes. It has been clearly observed the optimized models of OS-water complexes show strong hydrogen bond formation and there occurs a change in bond distances and angles during molecular interaction with water molecule or H3O+. Organic solvents such as aldehyde, ketone, carboxylic acid, amine, aniline, amide etc. might have different interaction modes with water molecule, whereas the proton donor-acceptor nature of such system greatly impacts on the change in free energy, enthalpy, zero-point energy etc. The hydrophobic or hydrophilic nature of such a system controls the stability of donor-acceptor complex which also changes their acid-base behaviour. Analysis of optimized models also show the detailed change in geometry of organic solvent (OS)-water molecular complexes. The minute details of free energy change (∆Gº), enthalpy change (∆Hº), zero-point energy change(∆ZPE), change in electron charge density, effect of protonation etc. of OS-H2O/H3O+ complexes have been studied by quantum mechanical calculation.https://www.physchemres.org/article_148721_0c9636f4e27ada732d216d095a58e37e.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201Calculation of Structural Parameters and Diffusion Coefficient of Sodium Dodecyl Sulfate at Concentrations Lower and Higher Than the Critical Micelle Concentration in the Presence of Amyloid-Beta Peptide57157914882310.22036/pcr.2022.327519.2024ENAfsane SaghiriDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, IranMohammad Reza BozorgmehrDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran0000-0002-8651-9289Ali MorsaliDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, IranJournal Article20220201Sodium dodecyl sulfate (SDS) solution is considered as a cell membrane mimicking solution. Here, the effect of beta amyloid peptide on the structure and diffusion coefficient of SDS by molecular dynamics simulation is investigated. To control the accuracy of the calculations a micelle containing 60 molecules of SDS was simulated. The radius of gyration and the moment of inertia of the micelle were calculated and compared with the experimental results and the results of other simulations. The results obtained here are in good agreement with the experimental results and the results of other simulations. The simulations in presence of beta amyloid were performed at two concentrations of SDS, below the critical micelle concentration and the higher than the critical micelle concentration. The results show as the concentration of SDS increased, the diffusion coefficient of peptide and sodium ion increased, while the diffusion coefficient of water and SDS decreased. Calculation of the moment of inertia ratios in different directions shows that at sub-critical micelle concentration of SDS the micelles deviate from the ellipsoidal shape.https://www.physchemres.org/article_148823_edf0fade505386988b934b6d8d50bf0a.pdfIranian Chemical SocietyPhysical Chemistry Research2322-552110420221201An In Vivo Synergistic Research on the Assessment of the Phytocompound Capped Silver Nanoparticles from Raphanus sativus Leaf Extract and Curcuma longa Against UTI-Causing E.coli.58158814882410.22036/pcr.2022.326373.2021ENMalathi SPG and Research Department of Microbiology, Sri Akilandeswari Women’s College, Vandavasi-604408, Tamil Nadu, India. PG and Research Department of Microbiology, Indo-American College, Cheyyar-604407, Tamil Nadu, India0000-0002-2833-7700Jagathy KPG and Research Department of Microbiology, Sri Akilandeswari Women’s College, Vandavasi-604408, Tamil Nadu, IndiaRam Kumar APG and Research Department of Biochemistry, Indo-American College, Cheyyar-604407, Tamil Nadu, India0000-0002-7768-3036Selvaraj SDepartment of Science and Humanities, St. Joseph College of Engineering, Sriperumbudur, Chennai-602117, Tamil Nadu, India0000-0001-5252-3792Journal Article20220125In recent years, the green synthesis of nanoparticles using plant has attracted much attention due to its environment-friendly and economic aspects. The present study demonstrates an eco-friendly and low-cost method for antibacterial activity of biosynthesized silver nanoparticles [AgNPs] from phenolic compounds of plant extracts [Raphanus sativus and Curcuma longa]. GCMS and 1H NMR spectroscopy analyses showed the presence of phenolic compounds and alcohols groups of long-chain were also detected. Polyphenol compound like catechol and phenolic derivative like curcumin was capped with silver nanoparticles were proved by SEM analysis. However, the antibacterial potential of these green synthesized phytochemical capped AgNPs was exploited further in in-vivo studies. Albino mouse was induced with Multidrug-resistant E.coli and was treated with Ciprofloxacin as a conventional drug for standard groups and synthesized catechol-curcumin capped silver nanoparticles for test groups. Histopathology of albino mice kidney and bladder was performed after dosing the mice with specific concentrations of the nanoparticles for 3, 7, and 14 days. Photomicrographs of the kidney and bladder histology revealed cell regeneration, normal renal cortex, and glomerular tufts in the mice exposed to the nanoparticles.https://www.physchemres.org/article_148824_37d3132427a7e8445780febe97383fef.pdf