Formation of Hydrogen Bonding Network of Ethylurea-Ammonium Sulfamate Complexes Bekzod Khudaykulov, Utkirjon Holikulov, Aleksandr S. Kazachenko, Omar M. Al-Dossary, Xiang Zhouyang, Noureddine Issaou Journal of Computational Biophysics and Chemistry, 2026 In this work, we present a comprehensive theoretical study of ethylurea (EU) — ammonium sulfamate (ASA) complexes. These compounds were chosen due to their importance in hydrogen-bond (H-bond) systems and their widespread applications in medicine and materials science. The study aims to shed light on the nature of weak intermolecular interactions in these complexes. We study the electronic properties and reactive regions of the complexes using molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) provide insight into the electronic transitions and stability of the molecular system. Atoms in molecules (AIM), noncovalent interaction (NCI) and reduced density gradient (RDG) analyses revealed that N–H[Formula: see text]O and N–H[Formula: see text]N H-bonds are responsible for the formation of EU–ASA complexes. H-bond energy decreases exponentially with bond length. Furthermore, Electron Localization Function (ELF) and Localized Orbital Locator (LOL) analyses are conducted to investigate electron density distribution and localization within the complexes. The results obtained will contribute to a deeper understanding of weak intermolecular interactions, which are the basis for the design of novel supramolecular systems, drug-receptor binding mechanisms and materials with tailored physical properties. They also provide valuable information that will aid in the development of H-bond-based crystal engineering and molecular recognition systems.
Achieving The Molecular Structural Identity and Functional Characterization of Newly Imidazole Derivative: Elucidation of Quantum Computational Approach and Topological Investigation Meriam Tahenti, Noureddine Issaoui, Abdul Kadar Avuliya Saral, Houda Marouani, Thierry Roisnel, Omar M. Al-Dossary Journal of Computational Biophysics and Chemistry, 2026 In this study, a completely hybrid organic-inorganic compound, Imidazole tetrachlorocobaltate (II), was synthesized via slow evaporation method. The selected compound crystal structure was confirmed by XRD that showed the selected compound crystallizes in monoclinic type [Formula: see text]21/c space group. The study on the structure demonstrated CH[Formula: see text]Cl and NH[Formula: see text]Cl hydrogen bonds which are implicated in the assembly of ring motifs in an effort to stabilize the crystal packing. To confirm the results of the experiment, DFT calculations using the B3LYP/ 6-311[Formula: see text]G (d, p) concept were carried out using GAUSSIAN 09W software to predict its vital features. The Molecular Electrostatic Potential (MEP) analysis was performed to identify the chemically reactive sites of the molecule. The behavior of interactions among molecules in crystal structures has been studied using various topographical methods such as ELF, RDG, AIM and Hirshfeld Surface (HS). Computational and observational FT-IR studies were conducted on (C3H5N[Formula: see text][CoCl4]. Electronic properties of the above chemical were found out with the help of UV–Vis and Frontier Molecular Orbitals (FMO) studies, which define charge transfer throughout the different atoms of a molecule and estimate gap energy. The melting point and the thermal stability of the prepared crystal were also investigated using TG-DSC measurements.
Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study Utkirjon Holikulov, Aleksandr S. Kazachenko, Noureddine Issaoui, Omar M. Al-Dossary, Ilya S. Ponomarev, Anna S. Kazachenko, Yuriy N. Malyar, Leda G. Bousiakou Journal of Computational Biophysics and Chemistry, 2026 Hydroxyethyl urea (HEU) is an important urea derivative that finds wide application in various fields from cosmetics to a component of low-freezing batteries. In all areas of its application, special attention is paid to noncovalent interactions with water. In this work, we investigated the noncovalent interactions of HEU with water and also obtained and studied the crystal hydrate of this substance. The obtained crystal hydrates were studied by experimental and theoretical methods. Thus, the incorporation of water molecules into the HEU crystal leads to a broadening of the characteristic peaks in FTIR, and on diffractograms, it affects the change of peak intensity. The calculation results indicate that the hydrogen (H) atoms bonded to the nitrogen atoms of HEU represent the nucleophilic region. The area around the oxygen (O) atoms of HEU represents the electrophilic region. The O–H[Formula: see text]O hydrogen bond lengths in HEU-n ⋅ W ([Formula: see text] 1–12) clusters range from 1.685 Å to 2.066 Å, with electron densities between 0.0178 and 0.0456 au and bond energies of 3.891–13.491 kcal/mol. N–H[Formula: see text]O hydrogen bonds exhibit lengths of 1.900–2.116 Å, electron densities of 0.0185–0.0287 au, and bond energies between 3.671 kcal/mol and 6.808 kcal/mol. Reduced Density Gradient (RDG) analysis confirmed that hydrogen bonding is the dominant interaction in the formation of HEU hydrates.
Multi-scale computational evaluation of triazole derivatives as corrosion inhibitors: DFT and Monte Carlo simulations on Fe(110) and Al(111) metal surfaces Terngu Timothy Uzah, Aleksandr S. Kazachenko, Rebaz Obaid Kareem, Vahideh Hadigheh Rezvan, Noureddine Issaoui, Youssef Youssefi Modern Physics Letters B, 2026 In this paper, we combine quantum computational techniques like Monte Carlo (MC) simulation to predict adsorption energy, and Density Functional Theory (DFT) to investigate electronic structures. The objective of the work is to computationally predict the electronic structures and corrosion inhibition efficiency of novel triazole derivatives (represented by N1–N6), as well as investigate adsorption energy on Fe, Al surfaces in aqueous media using DFT and MC simulations, identifying the most promising candidates for experimental validation. This is the first investigation to computationally investigate the potential of novel triazole derivatives using a variety of methods: DFT/B3LYP/6-311[Formula: see text]G (d, p) in aqueous water, while MC simulation on the Fe(110) and Al(111) with a precision of 10[Formula: see text] [Formula: see text]kcal/mol. To sum, both DFT and MC results indicate that the N6 inhibitor molecule is the facilitator of chemical activity compound, which is characterized by a smaller HOMO, LUMO energy difference of 4.061[Formula: see text]eV, and is better able to adsorb energy of [Formula: see text]64.685 on Al, then [Formula: see text]46.350[Formula: see text]kcal[Formula: see text]mol[Formula: see text] on Fe, compared to the N1–N5 inhibitor. Overall, N6 exhibits the highest inhibition efficiency due to its superior adsorption energy ([Formula: see text]64.85 kcal mol[Formula: see text] on Al(111)) and favorable electronic properties, making it the most promising candidate for anticorrosion applications and pharmacological performance.
Computational study of pharmacokinetic properties, molecular docking and physicochemical characteristics of 2,5-Furandicarboxylic acid using density functional theory Abir Sagaama, Noureddine Issaoui, Fatma Aouaini, Beriham Ibrahim Basha Modern Physics Letters B, 2026 The quantum calculation of 2,5-Furandicarboxylic acid (FDA) structure using the density functional theory is reported in this paper. Then, the physicochemical characteristics and the biological properties of the title compound are determined. The geometrical structure is optimized using B3LYP/6-311[Formula: see text]G(d,p) level of theory. In this context, the structural parameters with and without dispersion correction are calculated and compared with X-ray data, showing good agreement. Besides, the FTIR spectrum is simulated in the range 0–4000[Formula: see text]cm[Formula: see text] and compared with the experimental one. The strongest electrophilic (H14 and H15) and nucleophilic (O4 and O5) sites are identified using MEP analysis. The weak gap energy value ([Formula: see text]4.98[Formula: see text]eV) demonstrates the high chemical reactivity and the easier electronic passage. In addition, the electrophile index (5.07[Formula: see text]eV) indicates that the investigated molecule is a good electrophile. Furthermore, the topological study shows the establishment of hydrogen bonding interactions (O-H[Formula: see text]O) among the carboxylic acids. These bonds are associated with a [Formula: see text]27.6 kcal/mol interaction energy value. The non-covalent C-H[Formula: see text]O, O-H[Formula: see text]O and O-H[Formula: see text]C interactions responsible for the crystal stability and the [Formula: see text] stacking interaction were discovered using Hirshfeld surface analysis. As a final point, docking analysis and ADME properties are presented to explore the pharmaceutical features of the title compound. The finding results show that the FDA presents good results with 1DQN, 1VZV, 4NZK, 9H9V and 2QGO, demonstrating their ability to be an anti-viral, anti-inflammatory and anti-microbial compound.
Elucidating the Biological Potential of 4′-Bromo-5-(furan-2-yl)-1, 6-dihydro-[1,1′-biphenyl]-3(2H)-one: Intermolecular Interactions and Insights into Its Anti-Ebola Activity Chinnaraja Duraisamy, Arulraj Ramalingam, Sivakumar Sambandam, Rajalakshmi Ramarajan, Chioma B. Ubah, Obinna C. Godfrey, Noureddine Issaoui, Omar M. Al-Dossary, Leda G. Bousiakoug Journal of Computational Biophysics and Chemistry, 2026 This study explores the potential of synthesized and crystallized 4[Formula: see text]-bromo-5-(furan-2-yl)-1,6-dihydro-[1,1[Formula: see text]-biphenyl]-3(2H)-one (BFDhB) against Ebola virus disease (EVD). We performed computational optimization using B3LYP-GD3 at the aug-cc-pVDZ level of the theory. Hirshfeld plots reveal that the predominant interactions in these molecules are H[Formula: see text]H (34.2%), O[Formula: see text]H (19.6%), C[Formula: see text]H (22.4%), H[Formula: see text]Br (16.3%), C[Formula: see text]Br (3.7%), C[Formula: see text]C (1.9%), C[Formula: see text]O (1.3%) and O[Formula: see text]Br (0.6%). The compounds showed significant biological potential, forming insightful bonding interactions with Ebola virus proteins, resulting in a binding affinity of −7.3 kcal/mol with protein 5HJ3 and −6.0 kcal/mol with protein 5T3T. The compound also formed three hydrogen bonds with 5HJ3 and two hydrogen bonds with the protein 5T3T. In silico drug likeness predicted a high gastrointestinal absorption rate, BBB permeance and positive lead likeness. The study presents BFDhB as a lead compound for consideration as a therapeutic option for Ebola, pending further experimental findings.
Solvent Effects on the Structural and Electronic Properties of Triallyl Isocyanurate: Experimental and Theoretical Investigation E. Taniş, F. Akman, U. Holikulov, A. S. Kazachenko, A. S. Kazachenko, N. Issaoui, O. M. Al-Dossary, L. G. Bousiakou Russian Journal of Physical Chemistry B, 2026 Abstract This study explores the solvent effects on the structural, electronic, and vibrational properties of Triallyl Isocyanurate (TAIC) using a combined experimental and theoretical approach. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level and experimental Fourier Transform Infrared (FT-IR) spectroscopy were employed to analyze the influence of different solvents (water, Tetrahydrofuran (THF), Dimethyl sulfoxide (DMSO), and acetonitrile (ACN)) on TAIC. The electronic properties of TAIC were examined through molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses, revealing an energy gap ranging from 4.8229 eV (THF) to 4.8366 eV (water). Ultraviolet-visible (UV-Vis) spectroscopy demonstrated that solvent interactions primarily affect absorption intensity rather than peak positions. To further investigate noncovalent interactions and electron density distribution, topological analyses, including Atoms in Molecules (AIM), Non-Covalent Interaction Reduced Density Gradient (NCI-RDG), and Electron Localization Function (ELF)-Localized Orbital Locator (LOL) analyses, were performed. AIM analysis confirmed the presence of hydrogen bonding in TAIC-solvent systems, with electron density and its Laplacian values at bond critical points (BCPs) ranging from 0.0085–0.0233 au (water), 0.0067–0.0106 au (THF), 0.0081–0.0104 au (DMSO), and 0.0043–0.0097 au (ACN). The hydrogen bond energies varied from –0.97 to –5.62 kcal/mol.
SYNTHESIS AND PHYSICOCHEMICAL STUDY OF GUM ARABIC SULFATES Siberian Federal University, pr. Svobodny 79, Krasnoyarsk 660041, Russia, ALEKSANDR S. KAZACHENKO, FERIDE AKMAN, Vocational School of Food, Agriculture, Livestock, University of Bingöl, Bingöl 12000, Turkey, UTKIRJON HOLIKULOV, Department of Optics, Spectroscopy, Samarkand State University, 15 University Blvd., Samarkand 140104, Uzbekistan, YAROSLAVA BEREZHNAYA, Institute of Chemistry, Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk 660036, Russia, NOUREDDINE ISSAOUI, Laboratory of Quantum, Statistical Physics, Faculty of Sciences, University Monastir, 5079, Tunisia, ANNA S. KAZACHENKO, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk 660041, Russia, OMAR M. AL-DOSSARY, Department of Physics, et al. Cellulose Chemistry and Technology, 2025
New reactions of betulin with sulfamic acid and ammonium sulfamate in the presence of solid catalysts Aleksandr S. Kazachenko, Natalya Yu. Vasilieva, Olga Yu. Fetisova, Valentine V. Sychev, Evgeniy V. Elsuf’ev, Yuriy N. Malyar, Noureddine Issaoui, Angelina V. Miroshnikova, Valentina S. Borovkova, Anna S. Kazachenko, Yaroslava D. Berezhnaya, Andrey M. Skripnikov, Dmitry V. Zimonin, Vladislav A. Ionin Biomass Conversion and Biorefinery, 2024
Noncovalent interactions in N-methylurea crystalline hydrates Aleksandr S. Kazachenko, Noureddine Issaoui, Utkirjon Holikulov, Omar M. Al-Dossary, Ilya S. Ponomarev, Anna S. Kazachenko, Feride Akman, Leda G. Bousiakou Zeitschrift Fur Physikalische Chemie, 2024
DIFFERENT APPROACHES TO AGAROSE SULFATION WITH SULFAMIC ACID Siberian Federal University, Svobodny Pr. 79, Krasnoyarsk 660041, Russia, ALEKSANDR S. KAZACHENKO, OLGA YU. FETISOVA, Institute of Chemistry, Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Blvd. 24, Krasnoyarsk 660036, Russia, ANTON A. KARACHAROV, Institute of Chemistry, Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Blvd. 24, Krasnoyarsk 660036, Russia, YAROSLAVA D. BEREZHNAYA, Institute of Chemistry, Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Blvd. 24, Krasnoyarsk 660036, Russia, NOUREDDINE ISSAOUI, Laboratory of Quantum, Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, 5079, Tunisia, MAKSIM A. LUTOSHKIN, Institute of Chemistry, et al. Cellulose Chemistry and Technology, 2024
EXPERIMENTAL AND THEORETICAL STUDY OF BIRCH ETHANOL LIGNIN HYDROGENATION PRODUCTS ON RU/C CATALYST Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041 Russia, ALEKSANDR S. KAZACHENKO, FERIDE AKMAN, Vocational School of Food, Agriculture, Livestock, University of Bingöl, Bingöl 12000, Turkey, ANGELINA MIROSHNIKOVA, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041 Russia, ANDREY SKRIPNIKOV, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041 Russia, XIAOMIN LI, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041 Russia, VALENTIN V. SYCHEV, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041 Russia, O. S. SELEZNEVA, Institute of Chemistry, Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 24, Krasnoyarsk, 660036 Russia, UTKIRJON HOLIKULOV, Department of Optics, Spectroscopy, Samarkand State University, 15 University Blvd., Samarkand, 140104 Uzbekistan, NOUREDDINE ISSAOUI, Laboratory of Quantum, Statistical Physics, Faculty of Sciences, University Monastir, 5079 Tunisia, OMAR M. AL-DOSSARY, et al. Cellulose Chemistry and Technology, 2024
Sulfation of arabinogalactan with ammonium sulfamate Aleksandr S. Kazachenko, Natalya Yu. Vasilieva, Yuriy N. Malyar, Anton A. Karacharov, Aleksandr A. Kondrasenko, Aleksandr V. Levdanskiy, Valentina S. Borovkova, Angelina V. Miroshnikova, Noureddine Issaoui, Anna S. Kazachenko, Omar Al-Dossary, Marek J. Wojcik Biomass Conversion and Biorefinery, 2024
SULFATION OF BIRCH WOOD XYLAN WITH SULFAMIC ACID IN THE PRESENCE OF ACTIVATORS: EXPERIMENT AND THEORY Siberian Federal University, Pr. Svobodny 79, Krasnoyarsk, 660041 Russia, АLEKSANDR S. KAZACHENKO, AKMAN FERIDE, Vocational School of Food, Agriculture, Livestock, University of Bingöl, Bingöl 12000, Turkey, BEREZHNAYA YAROSLAVA D., Institute of Chemistry, Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Blvd. 24, Krasnoyarsk, 660036 Russia, NATALYA VASILIEVA, Siberian Federal University, Pr. Svobodny 79, Krasnoyarsk, 660041 Russia, OLGA YU. FETISOVA, Institute of Chemistry, Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Blvd. 24, Krasnoyarsk, 660036 Russia, ISSAOUI NOUREDDINE, Laboratory of Quantum, Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, 5079 Tunisia, XIANG ZHOUYANG, State Key Laboratory of Pulp, et al. Cellulose Chemistry and Technology, 2023
Nanosensors for crop protection Monika Kamari, Naveen Kumar, David E. Motaung, Noureddine Issaoui, Suresh Kumar, Gita Rani Impact of Nanoparticles on Agriculture and Soil, 2023
Comprehensive Study of the Ammonium Sulfamate–Urea Binary System Aleksandr S. Kazachenko, Noureddine Issaoui, Olga Yu. Fetisova, Yaroslava D. Berezhnaya, Omar M. Al-Dossary, Feride Akman, Naveen Kumar, Leda G. Bousiakou, Anna S. Kazachenko, Vladislav A. Ionin, Evgeniy V. Elsuf’ev, Angelina V. Miroshnikova Molecules, 2023
A Comprehensive Study of N-Butyl-1H-Benzimidazole Aleksandr S. Kazachenko, Emine Tanış, Feride Akman, Mouna Medimagh, Noureddine Issaoui, Omar Al-Dossary, Leda G. Bousiakou, Anna S. Kazachenko, Dmitry Zimonin, Andrey M. Skripnikov Molecules, 2022
Catalytic Sulfation of Betulin with Sulfamic Acid: Experiment and DFT Calculation Aleksandr S. Kazachenko, Feride Akman, Natalya Yu. Vasilieva, Noureddine Issaoui, Yuriy N. Malyar, Aleksandr A. Kondrasenko, Valentina S. Borovkova, Angelina V. Miroshnikova, Anna S. Kazachenko, Omar Al-Dossary, Marek J. Wojcik, Yaroslava D. Berezhnaya, Evgeniy V. Elsuf’ev International Journal of Molecular Sciences, 2022
Food xanthan polysaccharide sulfation process with sulfamic acid Aleksandr S. Kazachenko, Natalya Yu. Vasilieva, Valentina S. Borovkova, Olga Yu. Fetisova, Noureddine Issaoui, Yuriy N. Malyar, Evgeniy V. Elsuf’ev, Anton A. Karacharov, Andrey M. Skripnikov, Angelina V. Miroshnikova, Anna S. Kazachenko, Dmitry V. Zimonin, Vladislav A. Ionin Foods, 2021
Theoretical and experimental study of guar gum sulfation Aleksandr S. Kazachenko, Feride Akman, Abir Sagaama, Noureddine Issaoui, Yuriy N. Malyar, Natalya Yu. Vasilieva, Valentina S. Borovkova Journal of Molecular Modeling, 2021
