Polymyxin B1 within the E. coli c ell envelope: insights from molecular dynamics simulations

Dhanushka Weerakoon; Kamen Petrov; Conrado Pedebos; Syma Khalid

doi:10.1007/s12551-021-00869-8

Polymyxin B1 within the E. coli c ell envelope: insights from molecular dynamics simulations

Biophys Rev. 2021 Nov 22;13(6):1061-1070. doi: 10.1007/s12551-021-00869-8. eCollection 2021 Dec.

Authors

Dhanushka Weerakoon¹, Kamen Petrov², Conrado Pedebos^{1

3}, Syma Khalid^{1

3}

Affiliations

¹ School of Chemistry, University of Southampton, Southampton, SO17 1BJ UK.
² Hertford College, University of Oxford, Oxford, OX1 3BW UK.
³ Department of Biochemistry, University of Oxford, Oxford, OX1 3QU UK.

Abstract

Polymyxins are used as last-resort antibiotics, where other treatments have been ineffectual due to antibiotic resistance. However, resistance to polymyxins has also been now reported, therefore it is instructive to characterise at the molecular level, the mechanisms of action of polymyxins. Here we review insights into these mechanisms from molecular dynamics simulations and discuss the utility of simulations as a complementary technique to experimental methodologies.

Keywords: Bacterial Membranes; Molecular dynamics; Polymyxins.

Publication types

Review