ABSTRACT
The stable conformations and the electrostatic properties of phenyl glycolic, αthienyl and β-thienyl glycolic acids are studied using both semi-empirical and ab initio molecular orbital methods. The minimum energy conformations of these molecules are almost identical. The molecular electrostatic potentials of these compounds are similar to each other in terms of potential contours and similarity indices. This may account for the bioisosterism of the compounds. The molecular similarities between these compounds in terms of steric and electrostatic properties, which are derivated from quantum chemical methods, may help to understand the universality of the active structures and aid in the designing of these benactyzine analogues as new anti-inflammatory agents.
