MOLECULAR ELECTROSTATIC POTENTIAL MAPPING AND STRUCTURE-ACTIVITY RELATIONSHIP FOR 3-METHOXY FLAVONES

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.