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. 2021 May 1;43:128079. doi: 10.1016/j.bmcl.2021.128079

Fig. 4.

Fig. 4

3-D plots of MEP (Molecular Electrostatic Potential) for all studied ligands as calculated at B3LYP/6-311G* level of theory with isovalue of ± 0.002 a.u. The blue and yellow color highlights the negative and positive potential of the compounds respectively. While the other colors illustrate their respective intermediate potential on the total electron density surface.