SEMI-EMPIRICAL DETERMINATION OF DIABETES, CHOLESTEROL AND BLOOD PRESSURE DRUG ACTIVE COMPOUNDS AND THEIR BINARY INTERACTION
Münevver Arzu Harzadın, Halil Berber, Temir Ali Demir · DergiPark (Istanbul University) · 2015
In this study, enthalpy (ΔH), heat formation (ΔHf), entropy (ΔS), HOMO and LUMO values and dipole moments, possible H-bonds values belong to diabetes (D), cholesterol (K) and blood pressure (T) drugs (Table 1), and the binary interactions of the molecules have been calculated by MOPAC2012 packet program [1, 2] at the Restricted Hartree-Fock level using both PM6 and PM7 semi-empirical SCF-MO methods.Product stabilities were calculated for products formed the binary interaction by using ΔG and ΔGf values.The most stable products were K2-D1 both for PM6 and PM7at T=298 K, at T=310 K, K2-D1 for PM6 and K2-D1, K3-D1 for PM7 using ΔGf values; D1-T3 was at T=298K and 310K for PM6 and PM7, K3-D1 and D1-T3 were both at T=298K and 310K for PM6 and PM7 by ΔG values, have been calculated.