Electrostatic potential in drug design

With bacterial resistance to established broad-spectrum antibiotics on the increase, detailed understanding of antibacterial action and drug resistance mechanisms are urgently needed. This understanding enables success in structure based drug design of novel bacterial topoisomerase inhibitors. In their CrystEngComm paper Birger Dittrich and co-workers discuss why molecular electrostatic potentials are key for rational drug design. They look at the optimization of structures on the basis of a comparison of nine fluoroquinolone antibiotics.

Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements
Julian Jacob Holstein, Christian Bertram Hübschle and Birger Dittrich
CrystEngComm, 2012, DOI: 10.1039/C1CE05966A

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