الخلاصة

Objective: five derivatives of atenolol and Propranolol (ATN and PPL) with different activities was studied in order to suggest unprepared derivative of atenolol and Propranolol and suggestion a general equation to calculate the activity for any ATN and PPL derivative. GAUSSIAN 03 software employed to calculate physicochemical and geometrical properties of the derivatives, the calculated quantum chemical parameters were : the energy gap between HOMO-LUMO , dipole moment (μ), electronegativity (), electron affinity (A), global hardness (), ionization potential (I), the global electrophilicity (). the results properties used in QSAR equation, as a result a new unprepared ATN and PPL derivatives was suggested with an activity of 3.6721719 mg and 1.935597 mg respectively , 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