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In this paper, both methods (DFT and HF) were used in a theoretical investigation of 3-bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title compound have been optimized. Molecular electrostatic potential (MEP) was computed using the B3LYP/6-311++G(d,p) level of theory. The time-dependent density functional theory (TD-DFT) approach was used to simulate the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) on the one hand to achieve the frontier orbital gap and on the other hand to calculate the UV–visible spectrum of the compound in gas phase and for different solvents. In addition, electronic localization function and Fukui functions were carried out. Intermolecular interactions were discussed by the topological AIM (atoms in molecules) approach. The thermodynamic functions have been reported with the help of spectroscopic data using statistical methods revealing the correlations between these functions and temperature. To describe the non-covalent interactions, the reduced density gradient (RDG) analysis is performed. To study the biological activity of the compound of the molecule, molecular docking studies were executed on the active sites of BRD2 inhibitors and to explore the hydrogen bond interaction, minimum binding energies with targeted receptors such as PDB ID: 5IBN, 3U5K, 6CD5 were calculated.

The 3D deformation of a bimaterial subjected to a dislocation composed of two straight semi‐infinite arms is known when the two arms are placed on each side of the interface. The resolution is possible taking into account an anisotropic elasticity for both media, thanks to the use of the concept of dislocation/force proposed by Belov (1992). By generalizing the analysis of this author, it is possible to solve a similar problem having an angular geometry, but which concerns a line force crossing the interface. For isotropic media, the solution can be formulated explicitly when the two arms are continuous and perpendicular to the interface. A few numerical applications illustrate the calculations for environments with different elastic properties and for different orientations of the two arms.