TY - JOUR
AU - Ullah, Azmat
AU - Ahmad, Saqib
AU - Gul, Abdullah
AU - Khan, Samiullah
AU - Zahoor, Muhammad
AU - Umar, Muhammad Naveed
AU - Ullah, Riaz
TI - Remediation of pesticides, acetamiprid and imidacloprid from aqueous solutions using cellulose derived from sawdust of Populus nigra. online
TS - online
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
VL - online
PY - 2024
SP - 1
SN - 0942-9352
DO - 10.1515/zpch-2023-0522
UR - https://m2.mtmt.hu/api/publication/34716334
ID - 34716334
AB - In this study a low cost and easily available Black Poplar Sawdust ( Populus nigra L.) was converted into an efficient adsorbent for the removal of acetamiprid (AMR) and imidacloprid (ICR) pesticides from aqueous solutions. The effect of adsorption effecting parameters including initial pesticides concentration, variations in the adsorbent amount, time of contact, and pH were investigated to understand the adsorption process of both pesticides. Further the kinetic, thermodynamic, and isotherm models were used to get an insight into the process of adsorption taking place. The results of the study suggested that the isotherm data align effectively with both the Langmuir and Temkin isotherm models (both pesticides). The maximum adsorption capacity ( q m ) for AMR was found to be 25.22 mg g −1 , while for ICR, it was 25.65 mg g −1 . Furthermore, the adsorption kinetics were best described by the pseudo-second-order model with value of R 2 = 0.9934 & 0.9964 respectively for AMR and ICR. The thermodynamic analysis confirmed the spontaneity and feasibility of the adsorption process, evident from the negative ∆ G ° values at different temperatures. The thermodynamics parameter values also suggested that the adsorption process is physisorption and exothermic due to the negative ∆ H ° value. From the results it was concluded that the devised adsorbent could be effectively used in reclamation pesticides contaminated water subjected to further verifications through testing against other pesticides.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Bystrov, Nikita
AU - Emelianov, Alexander
AU - Eremin, Alexander
AU - Yatsenko, Pavel
TI - Kinetics and thermodynamics of unimolecular dissociation of n-C3H7I
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
PY - 2024
PG - 27
SN - 0942-9352
DO - 10.1515/zpch-2023-0385
UR - https://m2.mtmt.hu/api/publication/34599320
ID - 34599320
AB - The present work expands previous studies on the kinetics of the n-C3H7I unimolecular decomposition and the thermodynamic properties of n-C3H7I and i-C3H7I molecules, by providing combined experimental and theoretical data on the rate constant for reaction of n-C3H7I + Ar (sic) n-C3H7 + I + Ar, as well as thermodynamic data for iodopropane isomers, calculated based on the density functional theory. The n-C3H7I dissociation rate constant has been precisely determined in shock-tube experiments by applying atomic resonance absorption spectrometry (ARAS) at the resonance transition wavelength of atomic iodine (183.0 nm) in a temperature range from 830 to 1230 K at a pressure of 3-4 bar. The resulting expression is presented in the Arrhenius form: k(1st) = 1.17 x 10(13)exp(-191.4 kJ mol(-1)/RT) (s(-1)). Theoretical RRKM/ME calculation of the temperature- and pressure-dependent rate constant and channel branching ratio have been based on quantum chemical calculations and were performed over a wide range of thermodynamic conditions (T = 300-2000 K, p = 10(-4) to 10(2) bar). Additionally, the thermochemistry of the reactions of n-C3H7I dissociation and isomerization has been calculated on B3LYP/cc-pVTZ-PP level of theory. Thermodynamic data, which are provided in NASA polynomial format, are in a better agreement with the available experimental data and previous theoretical estimates.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Fatima, A.
AU - Siddiqui, N.
AU - Khanum, G.
AU - Haq, N.
AU - Butcher, R.J.
AU - Srivastava, S.K.
AU - Javed, S.
TI - Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
VL - 238
PY - 2024
IS - 1
SP - 187
EP - 207
PG - 21
SN - 0942-9352
DO - 10.1515/zpch-2023-0392
UR - https://m2.mtmt.hu/api/publication/34664629
ID - 34664629
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Kazachenko, Aleksandr S.
AU - Issaoui, Noureddine
AU - Holikulov, Utkirjon
AU - Al-Dossary, Omar M.
AU - Ponomarev, Ilya S.
AU - Kazachenko, Anna S.
AU - Akman, Feride
AU - Bousiakou, Leda G.
TI - Noncovalent interactions in N-methylurea crystalline hydrates
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
VL - 238
PY - 2024
IS - 1
SP - 89
EP - 114
PG - 26
SN - 0942-9352
DO - 10.1515/zpch-2023-0345
UR - https://m2.mtmt.hu/api/publication/34606945
ID - 34606945
AB - Urea and its derivatives play a significant role in modern organic chemistry and find application in various fields. This study presents the results of investigations of N-methylurea crystalline hydrates. Initial N-methylurea and its crystalline hydrates have been examined by FTIR spectroscopy and X-ray diffraction analysis. It has been found that the incorporation of water molecules into N-methylurea crystals leads to a shift of intensity peaks in both the FTIR spectra and X-ray diffraction patterns. Methylurea crystalline hydrates in the gaseous phase have been additionally explored within the density functional theory at the B3LYP/6-31+G(d,p) level and the theory of atoms in molecules. The nature of water and methylurea molecular interactions via hydrogen bonds have been studied using the electron localization function and noncovalent reduced density gradient. The thermodynamic and nonlinear optical properties of methylurea crystalline hydrate have been determined. The atoms in molecules, electron localization functions, and localized orbital locator topological analyses have been carried out to elucidate the nature of hydrogen bonds in methylurea crystalline hydrates.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Kaliyaperumal, Raja
AU - Kumaravel, Tharini
AU - Albeshr, Mohammed F.
AU - Kasilingam, Thavan
AU - Poovan, Vijayakumar
AU - Nagaraj, Karuppiah
AU - Shah, Flora
AU - Mathivanan, Isai
TI - Quantum mechanical treatment for potential antiphlogistic effects from the leaf extract of Ocimum basilicum citriodorum using gas chromatography-mass spectrometry (GCMS)
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
VL - 0
PY - 2024
IS - 0
SP - 1
SN - 0942-9352
DO - 10.1515/zpch-2023-0528
UR - https://m2.mtmt.hu/api/publication/34655398
ID - 34655398
AB - The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil ( Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity ( χ ), electron affinity ( A ), global hardness ( η ), global softness ( σ ) and ionization potential ( I ) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Shanmuga, Sundar S.
AU - Natarajan, Kannan
AU - Sarang, Zsolt
AU - Priya, Lakshminarayanan Srimathi
AU - Ayyar, Manikandan
AU - Anboo, Sasikala
AU - Nissapatorn, Veeranoot
AU - Jonna, Narendranath
AU - Vasanthapalaniappan, Kamalakannan
AU - Packirisamy, Rajavelu
AU - Dolma, Karma Gyurmey
TI - In vitro study on the inflammatory response of chitosan nanoparticles as a potential siRNA carrier targeting towards osteosarcoma cells
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
VL - 0
PY - 2024
IS - 0
SN - 0942-9352
DO - 10.1515/zpch-2023-0530
UR - https://m2.mtmt.hu/api/publication/34558228
ID - 34558228
AB - There have been significant developments in the use of siRNA in the silencing of cancer-allied target proteins with substantial apoptotic effects. Nevertheless, the challenges regarding siRNA delivery for cancer therapy remain a major concern for taking these therapies successfully from laboratory to in vivo studies. Biomaterials are defined traditionally as any material that is used for either medical or dental applications that contact the host cells in any form, such as a drug carrier a device, or as a prosthesis towards the replacement of damaged tissues. The main issues to be fulfilled by the biomaterial for clinical applications are biocompatibility, bioactivity, ability to carry drug to target site, inflammatory responses and other factors based on its application. The present study focuses on the in vitro inflammatory response to the CS nanoparticles using RAW 264.7 and bone marrow derived macrophage cells. Additionally, the in vitro release kinetics of siRNA with varying concentrations and pH, transfection efficacy and biocompatibility were also investigated. The results of siRNA cumulative release increased at pH 5 and 3, which may be corresponding to the protonation, and a delayed release was seen at 7, which was ascribed to unprotonated amine groups inside the CS. The results of release kinetics confirmed a sustained release of siRNA from CS NPs. Considering that CS is a biocompatible polymer, it typically has little impact/damage on cells, as numerous researchers have observed during in vitro experiments. Inflammatory studies were carried out in vitro with RAW 264.7 and BMC cells derived from mice. The gene and protein expression studies showed that the materials might cause some slight inflammation on exposure with both RAW 264.7 and BMC cells in vitro , which is completely negligible. However, putting together the overall data it can be concluded that CS NPs can be a promising material for in vivo applications, which is in agreement with the results of other researchers, but the only concern being its ability to carry siRNA and protect it from nuclease and other enzymatic attacks.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Abraham, Alen Binu
AU - Alzahrani, Abdullah Y.
AU - Thomas, Renjith
TI - Exploring non-covalent interactions between caffeine and ascorbic acid: their significance in the physical chemistry of drug efficacy
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
PY - 2023
PG - 20
SN - 0942-9352
DO - 10.1515/zpch-2023-0390
UR - https://m2.mtmt.hu/api/publication/34606947
ID - 34606947
AB - Drug-drug interactions occur when two or more molecules interact, potentially altering their effectiveness and cause adverse effect to human health. Caffeine is known to interact with many other drug molecules. Our study was designed to shed insights on characteristics of non-covalent interaction (NCI) and quantify the prevalence of drug-drug interaction between the caffeine and ascorbic acid molecule in gas phase and solvent phase (water) using Density Functional Theory. It was found that caffeine and ascorbic acid molecules interact with one another through hydrogen bonds (HBs) in various ways which can be deduced from the optimized structures and the resulting calculation of binding energy was observed -14.65 kcal/mol and -11.62 kcal/mol in gas and water phase respectively. The Natural Bond Orbital analysis confirmed that the highest stabilization energy interactions are the same interactions which are found to be the possible hydrogen bonds. The RDG, AIM, LED analyses confirmed the delocalisation and localisation of the electron in the complex. The understanding of the non-covalent interaction between caffeine and ascorbic acid may help to further study the drug effectiveness and drug delivery systems.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Kazachenko, Aleksandr S.
AU - Holikulov, Utkirjon
AU - Issaoui, Noureddine
AU - Al-Dossary, Omar M.
AU - Ponomarev, Ilya S.
AU - Kazachenko, Anna S.
AU - Akman, Feride
AU - Bousiakou, Leda G.
TI - Theoretical and experimental approach on investigation of ethylurea-water clusters
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
PY - 2023
PG - 23
SN - 0942-9352
DO - 10.1515/zpch-2023-0381
UR - https://m2.mtmt.hu/api/publication/34606944
ID - 34606944
AB - Alkylated urea derivatives have found wide application as starting materials for the production of many drugs, including anticancer drugs, as well as in many other areas. In this work, we studied ethylurea crystalline hydrates using a complex of theoretical and experimental methods. The nature of the intermolecular interactions between ethylurea and water molecules is investigated using topological analyses such as atoms in molecules (AIM), non-covalent interaction (NCI), reduced density gradient (RDG), electron localized functions (ELF), and localized orbital locator (LOL). The hydrogen bond energy is in the range of 1.1295-14.4327 kcal/mol. Also, a highly correlated parabolic relationship between topological parameters (E-HB, rho, and del(2)rho) and H-bond length was determined. According to RDG data, with an increase in the number of water molecules in ethylurea clusters, the area corresponding to hydrogen bonds increases. The initial ethylurea and its crystalline hydrate were studied by FTIR spectroscopy and X-ray diffraction. The introduction of water molecules into the ethylurea crystal was proved by IR spectroscopy by the appearance of the corresponding absorption bands. X-ray diffraction showed that the initial ethylurea has intense peaks at 11.2, 16.8, 21.4, 22.24, 25.06, 25.78 degrees 2 theta, the intensity of which changes when water molecules are introduced into the crystal.
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Fatima, A.
AU - Kumar, A.
AU - Saral, A.K.A.
AU - Muthu, S.
AU - Afzal, M.
AU - Haq, N.
AU - Nazar, I.
AU - Siddiqui, N.
AU - Javed, S.
TI - Study of L-tryptophan (a neurotransmitter precursor): Spectral, Hirshfeld surface, molecular docking and dynamics simulations
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
PY - 2023
SN - 0942-9352
DO - 10.1515/zpch-2023-0441
UR - https://m2.mtmt.hu/api/publication/34545273
ID - 34545273
N1 - Export Date: 30 January 2024
CODEN: ZPCFA
Correspondence Address: Siddiqui, N.; Department of Chemistry, U.P, India; email: dr.naazsiddiqui@gmail.com
Correspondence Address: Javed, S.; Department of Chemistry, U.P, India; email: saleem.7javed@gmail.com
LA - English
DB - MTMT
ER -
TY - JOUR
AU - Tahenti, Meriam
AU - Issaoui, Noureddine
AU - Roisnel, Thierry
AU - Kazachenko, Aleksandr S.
AU - Iramain, Maximiliano A.
AU - Brandan, Silvia Antonia
AU - Al-Dossary, Omar
AU - Kazachenko, Anna S.
AU - Marouani, Houda
TI - Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study
JF - ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
J2 - Z PHYS CHEM
PY - 2023
PG - 31
SN - 0942-9352
DO - 10.1515/zpch-2023-0332
UR - https://m2.mtmt.hu/api/publication/34231747
ID - 34231747
AB - In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with non-centrosymmetric properties have been synthesized and characterized by several techniques of powder and single-crystal X-ray diffraction, infrared IR and UV-Visible spectroscopies, and calorimetric (DSC) and the thermogravimetric (TG) analysis. The crystallization of this hybrid compound was found in a monoclinic system with a P2(1) space group. Additionally, the optimized structures of cation, anion and compound by using hybrid B3LYP method with 6-311++G(d,p) and 6-31+G(d) basis sets shown good correlations with the experimental data and the complete vibrational assignments and force constants are reported for three species. The surface morphology and the micrographs were checked by the scanning electron microscopy (SEM). The UV-Visible absorption spectrum has been used to study the optical properties and the energy gap of our compound. Hirshfeld surface (HS) analysis associated matched up with 2D fingerprint plots were used to confirm the existence of intermolecular and non-covalent interactions in the compound and confirmed by several topological approaches: Quantum Theory of Atom-in-Molecules (QTAIM), reduced density gradient (RDG) and molecular electrostatic potential surface (MEP). The frontier molecular orbitals HOMO and LUMO have been investigated for chemical reactivity and kinetic stability.
LA - English
DB - MTMT
ER -