Petra, osiris, and molinspiration together as a guide in drug design: Predictions and correlation structure/antibacterial activity relationships of new N-sulfonyl monocyclic β-lactams

Abstract

We report in this article the design and calculated molecular properties of 18 new mono-cyclic β-lactams 4-21, on the basis of one hypothetical antibacterial pharmacophore structure designed to interact with both of Gram-positive bacteria and Gram-negative bacteria. The in vitro biological evaluation of these compounds allowed us to point out new potential non-nucleoside hits, with MIC values in the range of 2-8 μg/mL active against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa. A correlation structure/antibacterial activities relationship of these monocyclic β-lactams is described. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.