3.2. Molecular Electrostatic Potential (MEP) surface of Pyrazolooxazines.
The correlation between the molecular structure and the physicochemical property of molecules, including biological molecules and MESP-based drugs, to distinguish electron rich zones (electrophilic attack) from electron-poor ones (a nucleophilic attack) 16, 17. We represent in this study the molecular surface of the electrostatic potential (MESP), the electrostatic potential (ESP) and the electron density (ED). MESP is a surface of the electrostatic potential with the electronic density surface.
The molecular surface of the electrostatic potential (MESP) of the pyrazolooxazines is represented by the following figures 2 and 3:
ESP ED
Figure 2. 2D MESP and 3D MESP contour map of pyrawolooxazin-2-one.
ESP ED
Figure 3. 2D MESP and 3D MESP contour map of pyrazolooxazin-2-thione.
The different values of the electrostatic potential surface are given by different colors, knowing that the order of the potential is as follows: red <orange …show more content…
The Quantitative Structure Activity Quantitative Relationship (QSAR) is currently applied in many drug design disciplines and environmental risk assessments. 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 correlation between the molecular structure and the physicochemical property of molecules, including biological molecules and MESP-based drugs, to distinguish electron rich zones (electrophilic attack) from electron-poor ones (a nucleophilic attack) 16, 17. We represent in this study the molecular surface of the electrostatic potential (MESP), the electrostatic potential (ESP) and the electron density (ED). MESP is a surface of the electrostatic potential with the electronic density surface.
The molecular surface of the electrostatic potential (MESP) of the pyrazolooxazines is represented by the following figures 2 and 3:
ESP ED
Figure 2. 2D MESP and 3D MESP contour map of pyrawolooxazin-2-one.
ESP ED
Figure 3. 2D MESP and 3D MESP contour map of pyrazolooxazin-2-thione.
The different values of the electrostatic potential surface are given by different colors, knowing that the order of the potential is as follows: red <orange …show more content…
The Quantitative Structure Activity Quantitative Relationship (QSAR) is currently applied in many drug design disciplines and environmental risk assessments. 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