Rationalizing generation of broad spectrum antibiotics with the addition of a primary amine
N. Haloi, A. K. Vasan, E. J. Geddes, A. Prasanna, P.-C. Wen, W. W. Metcalf, P. J. Hergenrother, E. Tajkhorshid
This study uses molecular dynamics simulations and experimental validation to show that adding a primary amine to antibiotics enhances their permeation through the outer membrane of Gram-negative bacteria by aligning dipole moments and forming electrostatic interactions.
bioRxiv · Aug 10, 2021Biophysics