Modeling of the structure and forecasting properties of dihydroquercetin derivatives

Aims To study new chemical compounds with the potential cure proper, and to develop modifications of the preferred structure of dihydroquercetin. Background Producing the new drugs needs the study of the cure properties of the chemical composes first of all, and computer modeling can make this process more informative and easy Objective Computer projection of the chemical compounds' potential cure properties. Methods The reactivity of the studied models was evaluated by comparing the energies of the boundary molecular orbitals (HOMO and LUMO), as well as the difference in their values. The reaction center of the model molecules was determined via the analysis of the charge characteristics of atoms in each of them. Results A theoretical model of new chemical compounds with the potential properties of drugs was substantiated and modifications of the preferred structure of dihydroquercetin have been developed. The concept of new compounds has been expanded and opportunities for the modification of compounds with high pharmacological activity have been discussed. Using the AM1, PM3, and RM1 methods spatial characteristics were calculated. The results of quantum-chemical studies of model derivatives of dihydroquercetin via the RM1 method were carried out. Conclusions Calculation of the enthalpies of formation of model molecules allowed evaluating their thermodynamic stability. An analysis of the electric dipole moments made a possibility to determine the preferred (polar) nature of the solvents for the studied model molecular systems.