A MINDO/3 MO study of oxidized flavins

Abstract

The use of semi-empirical molecular orbital methods for the study of biologically important molecules has increased in recent years. The validity of well-known approximate Hartree-Fock molecular orbital methods such as MINDO/3 and MNDO still remains largely untested for biological molecules. Here we report its first application to the study of the electronic structures of isoalloxazines. Electronic charge distribution, variation of dipole moment, first ionization potential, electron affinity, orbital energies and electronic transitions are examined. Some of these results are compared with experiments. Good correlations with experiments were generally found in net atomic charge distributions, ionization potentials and electronic transitions. As a result of relatively good correlations with experiment application of the MINDO/3 method for extended study of biologically important coenzymes is promising.