Investigation of some schiff base molecules with antitumor and anticarsinogenic effects by molecular docking method

One of the most widely used methods for the elucidation of crystal structures is crystallography. The physicochemical properties of crystals can be elucidated by crystallography. Although crystallography is a physics-based method, it is also used in many positive sciences. The elucidation of microparticle structures requires the elucidation of the energy of these structures and many properties derived from it. The solution of the Schrödinger equation and therefore quantum mechanics calculations are used to solve the structure. Density Functional Theory provides the most frequently used approximations for the solution of the Schrödinger equation. In the structure analysis of the molecules, the refinement was performed using the least squares method with the SHELXS 13 program in WinGX software. The theoretical calculations to determine the properties of the structure were carried out with Gaussian 09W and GaussView 6.0 program. The B3LYP/6-311G(d,p) functional was used in the theoretical calculations. The Crystal Explorer program was used for Hirshfeld surface analysis. AutoDock Vina and Chimera programs were used together for the molecular docking method. At the same time, the crystal structure of the protein used was obtained from the Protein Data Bank (ID: 1t46). Hirshfeld surface analysis, HOMO and LUMO boundary molecular orbitals, molecular electrostatic parameters, thermocehmical parameters, NBO analysis, NLO analysis and molecular docking were performed.