Infections by Gram-negative pathogens are increasingly prevalent and consistently lead the top threat lists of the World Health Organization (WHO) and the Centers for Disease Control and Prevention (CDC). These infections are typically treated with broad-spectrum antibiotics, resulting in widespread disruption of the gut microbiome and increased susceptibility to secondary infections. Recently, our collaborators in the Hergenrother lab discovered a novel antibiotic called lolamicin, which is active against more than 130 multidrug-resistant bacterial species. Notably, lolamicin spares the gut microbiome, preventing secondary infections.

As highlighted in a recent publication in Nature, Resource researchers used molecular simulation with NAMD 3.0 to characterize the binding of lolamicin to its target, an ABC transporter known as LolCDE. By identifying the major binding pose and intermediate poses, we gained insights into how this compound engages its target and how to design next-generation lolamicin derivatives.