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Quantitative molecular electrostatic potential (MESP) analysis is performed to delineate the reactive sites of the six plant secondary metabolites from the flavone family. Reactive sites are visualized and interpreted through the MESP descriptors which reveals the accepting and donating propensity of H-bonds. In addition, the most negative potential Vmin(r) is obtained by the presence of delocalized π-electrons or lone pair of electrons in the compounds, as the result of increasing electron density. Also, partial positive charges are generated near the H-atoms in the compounds will increase the magnitude of most positive potential Vmax(r). Density functional theory (DFT) tool is carried out to elucidate the MESP for apigenin (CA), scutellarein (CB), chrysoeriol (CC), hispidulin (CD), myricetin (CE) and mearnsetin (CF). Depending on these considerations, active reactive site of the chosen compounds is explored.
Sadasivam et al. (Wed,) studied this question.