C. Santhosh et Pc. Mishra, MOLECULAR ELECTROSTATIC POTENTIAL MAPPING AND STRUCTURE-ACTIVITY RELATIONSHIP FOR 3-METHOXY FLAVONES, Indian Journal of Biochemistry & Biophysics, 33(6), 1996, pp. 458-464
Molecular electrostatic potential (MEP) maps of certain 3-methoxy flav
one derivatives having different anti-picornavirus activities have bee
n studied. Geometries of the molecules were optimised and charge distr
ibutions computed using the AM1 molecular orbital method. Hybridizatio
n displacement charges (HDC) were combined with the Lowdin charge dist
ributions to compute the MEP maps. Reliability of the method of comput
ing MEP maps was tested by studying certain other molecules for which
ab initio MEP results are available. The anti-picornavirus activities
of the flavones have been shown to be related with negative MEP values
in two regions, one near the 3-methoxy group and another in a diagona
lly opposite region near the substituent attached to the C7 atom of th
e molecules.