Author: Oraas Adnan Hatem, Falah ShareefAbed Suhail, AmerMousa Juda

DOI:

Objective: five derivatives of atenolol and Propranolol (ATN andPPL) with different activities was studied in order to suggest unprepared derivative of atenololand Propranolol and suggestion   a general equation to calculate the activity for anyATN andPPL derivative. GAUSSIAN 03 software employedto calculate physicochemical and geometrical properties of the  derivatives, the calculated quantum chemical parameters were: the energy gap between HOMO-LUMO  , dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η),  ionization potential (I), the global electrophilicity (ω). the results properties used  in QSAR equation, as a result a new unpreparedATN and PPL  derivatives   was suggested with an activity of  3.6721719mgand 1.935597mgrespectively ,   as well as Development of  a general equation ,specific for calculate activity of atenolol and Propranolol derivatives ,this  process may be considered as cost and time consuming process, due to the ability of   suggestions a new structures to be synthesized using  a computational chemistry methods

Keywords: Atenolol , Propranolol,QSAR ,physicochemical properties,DFT,dipole moment,electronegativity,electron affinity,global hardness, ionization potential, global electrophilicity.