“In silico” molecular docking is a new theoretical approach in pharmaceutical chemistry that allows the prediction of the most favorable mode of interaction of a ligand within its receptor (therapeutic target) in a limited time and especially sometimes without having to synthesize these compounds. In our research, the molecular docking program, Surflex, has been used to develop in silico new inhibitors of class C Beta-Lactamase deactivating several beta-lactam antibiotics including Cephalosporins. By tri-substitution of a compound “GLB”, we were able to improve significantly its score from 4.51 to 7.91 by introducing a hydroxyl group at the C8b position, a carboxyl group at the C12 position and a benzene-3’-COOH ring at its C3 carbon. The application of the Lipinski rule allowed us to verify the bioavailability of the compound resulting from the tri-substitution that is considered as a new powerful theoretical inhibitor and selective for class C Beta-lactamase.
