SEMI-EMPIRICAL DETERMINATION OF DIABETES, CHOLESTEROL AND BLOOD PRESSURE DRUG ACTIVE COMPOUNDS AND THEIR TERNARY INTERACTIONS

41881

The ternary interactions of the selected medications belonging to diabetes, cholesterol and blood pressure class have been studied theoretically by semi-empirical methods. The most stable geometries of drug molecules have been determined in MM2 method with CS Chem 3D program. The input files have been obtained from stable geometries. In the MOPAC2012 package program, thermodynamic calculations have been held at aqueous (ɛ=78) and blood (ɛ=58) phase in T=298K and T=310K by using the calculation method. The enthalpy (H), formation heats (H_f) and entropy values (S) of ternary drug molecules have been read from the calculation results. By benefiting from these values, the values of Gibbs Free Energy (ΔG and ΔG_f ) product and interaction stabilities have been determined. According to the MOPAC2012 program, when K3-D3-T2 and K1-D2-T3 molecules that result in triple interference are determined in body heat (T=310K) blood phase they will increase or decrease effects of each other’s when they are used together and should definitely be used by a doctor’s dose adjustment.

59

Diabetes , Drug interaction , Controlled drug release , Cholesterol , Mopac2012 , Tension

Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences

73

Eskişehir Technical University Journal of Science and Technology B - Theoretical Sciences