Quantum chemical studies in pharmacology (in silico modeling of drug-receptor interactions)

Fields around hydrated DNA fragment

The model of interaction of gelatin molecule fragment with two silica nanoparticles involving water molecules

Theoretical modeling of drug molecules of medicines allows one to consider the structure, properties and mechanisms of interactions with receptors or other biomolecules in the body. The structural, electronic and energetic characteristics of molecules:

- atomic charges,

- energies of molecular orbitals,

- dipole moments,

- electrostatic potentials,

- ionization potentials,

- electron and proton affinity,

- solvation free energy, etc.

- derived from quantum chemical calculations can be used as molecular descriptors in QSAR - modeling.

The analysis of the descriptors of a set molecular reaction centers provides determination of pharmacological activity of drugs.

The modeling of intermolecular interactions and reaction mechanisms taking into account the effect of media allows one to predict the clinical efficiency of drugs.

The use of adequate solvation models and correct choice of methods allow you to bring quantum chemical calculations to real biological systems.

The range of quantum-chemical studies of bioobjects and molecular systems

- establishment of spatial and electronic structure of molecules;

- determining of the characteristics of molecules;

- analysis of results and identification of possible reaction centers of the molecules;

- analysis of thermodynamic properties of models of biosystems, study of the nature of intermolecular interactions;

- study of conformational and tautomeric changes of molecule in solution and

- adsorbed state;

- study of the reaction mechanisms

- affecting pharmacological activity of drugs.

Methods: ab initio, density functional theory (GAUSSIAN 09, GAMESS, Firefly, ORCA, NWChem), semi-empirical (MOPAC 2016).

Provider: Chuiko Institute of Surface Chemistry (CISC) of National Academy of Sciences of Ukraine

Kyiv, Ukraine: Tel. + 38 (044) 422 96 31; +38 (067) 502 41 66; Fax: 38 (044) 424 35 67; e-mail: kazakova_olga@ukr.net