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ABSTRACT. Recently, Zanubrutinib, as a novel, selective covalent and potent inhibitor Bruton’s tyrosine kinase (BTK), has been used to treat COVID-19 patients. In this regard, the interaction of Zanubrutinib with Bruton’s tyrosine kinase (BTK) inhibitor studied. The docking molecular and ONIOM2 (B3LYP/6-311G: UFF) methods were conducted to investigate the binding properties of Zanubrutinib with Bruton’s tyrosine kinase (BTK) inhibitor. The active sites of the Bruton’s tyrosine kinase (BTK) inhibitor is evaluated by docking molecular and is used for ONIOM2 calculations. The binding between Zanubrutinib and the BTK receptor is strong because values of the free binding energy are negative. The hydrogen bonds are formed between Zanubrutinib and three residues of the active amino acids Asn484, Arg 525, and Asn 526 at 2.69, 3.15, and 2.75 Å, respectively, which create through the O-atom, and the N-atom of Zanubrutinib. ONIOM2 calculation was displayed that the stability system in the solvent phase is higher than the gas-phase, which can occur due to the solvation of the species. Our results display the first mechanistic study of BTK inactivation by Zanubrutinib. This study can be helpful in the design of covalent drugs that target BTK and other similar targets.                   KEY WORDS: Bruton’s tyrosine kinase inhibitor, Docking molecular, Zanubrutinib, Two-layer integrated orbital molecular mechanics   Bull. Chem. Soc. Ethiop. 2022, 36(2), 479-485.                                                              DOI: https://dx.doi.org/10.4314/bcse.v36i2.19

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In order to realize the macroscopic features of a number of chemically bonded multi-layer dielectric and composite materials, interactions of metal oxide surfaces, polymer surface atoms, and near-surface atoms are very beneficial. The simulation study of polymer-metal oxides interfaces is of great importance in investigating the adhesion and miscibility features of these systems that are inherently challenging to obtain experimentally or for which there is no experimental data, even if some low data exist, they are not reliable. Polycaprolactone (PCL) is biocompatible, biodegradable, non-toxic and hydrophobic polyester that has been used in tissue engineering, such as a bioactive implant. Hence, the molecular dynamics simulations of PCL are carried out to investigate its surface interaction with metal oxides as ZnO, CuO, Fe 2 O 3 , NiO and SiO 2 . The force field of COMPASS is applied to simulations in order to compute interfacial and solubility parameters. Molecular dynamics approach to investigate the interaction and adsorption manner of PCL with metal oxides. Whereas investigations are useful in exploring polymer composites. Much better adhesion is achieved by the calculations between the PCL oligomer and the metal oxides under investigation. The negative values of interaction energy have to be forecasted despite the presence of acid-base or hydrogen-bonding interactions.

In this research, 1-(2-methoxyphenyl)-3-(4-chlorophenyl) triazene was studied as a compound with high nonlinear optical properties for use in optical devices. For this purpose, the compound was synthesized and its structure was identified by melting point and infrared and nuclear magnetic resonance spectroscopy. Then, the bandgap energy of the title compound was determined to be 2.4 eV using the Tauc relation. Density functional theory and time-dependent methods were used for calculations of magnetic moment, natural band orbital, analysis of frontier molecular orbitals, first and second order hyperpolarizability. The results showed a dipole moment of 2.45 Debye for the molecule. The calculation of the hyperpolarizability showed the values of −109.6, 128.9 and −3694 a.u. for the first, second and third order polarizability respectively. Finally, the experimental and computational results showed that the compound has significant nonlinear optical properties and will be suitable for nonlinear optics studies and applications in optical devices.