Abstract.
The theoretical treatment of the equilibrium structure of the derivatives was based on the DFT method using the functional B3LYP with the base 6-311 ++ G (d, p). To distinguish the molecular electrostatic potential surface (MESP), we used the principle of HSAB (Hard Soft Acid and Base), in order to have the centers of activity of a molecule and the effects of substitution on the systems of pyrazolooxazine. These have anti-inflammatory activities. In our work, we have applied methods of multi-parameter optimization (MPO) to molecules of pyrazolooxazine derivatives. In addition, we studied their properties of the structure-activity relationship. We have noted and interpreted all the results of the calculations on QSAR properties, Lipinski parameters and other indices that fit into the structure and activity our search.
Keyword: Pyrazolooxazine, QSAR, MPO, HyperChem, Structure-Activity Relationship.
1. Introduction.
Oxazinones are important heterocyclics, characterized by a synthetic interest because of their broad biological activities. Considerable attention has been given to these compounds since …show more content…
The quantitative relationship of QSAR is used in drug design and our objective is to evaluate the physicochemical properties of the pyrazolooxazine derivatives (figure 5) given in this work, knowing that these molecules have an anti-inflammatory biological activity1.2. Some physicochemical properties were calculated using HyperChem 8.03 (Surface, Volume, Polazability, Refractivity and Hydration Energy and Mass) and others were calculated using the Molinspiration database online (Molecular Polar Surface Area TPSA, Number of Rotatable Bonds nrotb, nON and nOHNH). We will continue this work in the future by a quantitative calculation. We give the representation of one of these derivatives in 3 D in figure 4 with the different derivatives to study shown in figure
The theoretical treatment of the equilibrium structure of the derivatives was based on the DFT method using the functional B3LYP with the base 6-311 ++ G (d, p). To distinguish the molecular electrostatic potential surface (MESP), we used the principle of HSAB (Hard Soft Acid and Base), in order to have the centers of activity of a molecule and the effects of substitution on the systems of pyrazolooxazine. These have anti-inflammatory activities. In our work, we have applied methods of multi-parameter optimization (MPO) to molecules of pyrazolooxazine derivatives. In addition, we studied their properties of the structure-activity relationship. We have noted and interpreted all the results of the calculations on QSAR properties, Lipinski parameters and other indices that fit into the structure and activity our search.
Keyword: Pyrazolooxazine, QSAR, MPO, HyperChem, Structure-Activity Relationship.
1. Introduction.
Oxazinones are important heterocyclics, characterized by a synthetic interest because of their broad biological activities. Considerable attention has been given to these compounds since …show more content…
The quantitative relationship of QSAR is used in drug design and our objective is to evaluate the physicochemical properties of the pyrazolooxazine derivatives (figure 5) given in this work, knowing that these molecules have an anti-inflammatory biological activity1.2. Some physicochemical properties were calculated using HyperChem 8.03 (Surface, Volume, Polazability, Refractivity and Hydration Energy and Mass) and others were calculated using the Molinspiration database online (Molecular Polar Surface Area TPSA, Number of Rotatable Bonds nrotb, nON and nOHNH). We will continue this work in the future by a quantitative calculation. We give the representation of one of these derivatives in 3 D in figure 4 with the different derivatives to study shown in figure