Formation of Hydrogen Bonding Network of Ethylurea-Ammonium Sulfamate Complexes Bekzod Khudaykulov, Utkirjon Holikulov, Aleksandr S. Kazachenko, Omar M. Al-Dossary, Xiang Zhouyang, et al. 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, et al. 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, et al. 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, et al. 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, et al. 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.
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 and Livestock, University of Bingöl, Bingöl 12000, Turkey, UTKIRJON HOLIKULOV, et al. Cellulose Chemistry and Technology, 2025
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 and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, Blvd. 24, Krasnoyarsk 660036, Russia, ANTON A. KARACHAROV, 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, et al. Biomass Conversion and Biorefinery, 2024
Nanosensors for crop protection Monika Kamari, Naveen Kumar, David E. Motaung, Noureddine Issaoui, Suresh Kumar, et al. Impact of Nanoparticles on Agriculture and Soil, 2023
