Chapter title |
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters
|
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Chapter number | 11 |
Book title |
Bacterial Multidrug Exporters
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-7454-2_11 |
Pubmed ID | |
Book ISBNs |
978-1-4939-7452-8, 978-1-4939-7454-2
|
Authors |
Pierpaolo Cacciotto, Venkata K. Ramaswamy, Giuliano Malloci, Paolo Ruggerone, Attilio V. Vargiu |
Abstract |
Efflux pumps of the resistance nodulation division (RND) superfamily are among the major contributors to intrinsic and acquired multidrug resistance in Gram-negative bacteria. Structural information on AcrAB-TolC and MexAB-OprM, major efflux pumps of Escherichia coli and Pseudomonas aeruginosa respectively, boosted intensive research aimed at understanding the molecular mechanisms ruling the active extrusion processes. In particular, several studies were devoted to the understanding of the determinants behind the extraordinary broad specificity of the RND transporters AcrB and MexB. In this chapter, we discuss the ever-growing role computational methods have been playing in deciphering key structural and dynamical features of these transporters and of their interaction with substrates and inhibitors. We further discuss and illustrate examples from our lab of how molecular docking, homology modeling, all-atom molecular dynamics simulations and in silico free energy estimations can all together give precious insights into the processes of recognition and extrusion of substrates, as well as on the possible inhibition strategies. |
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Geographical breakdown
Country | Count | As % |
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Unknown | 24 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
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Researcher | 5 | 21% |
Other | 3 | 13% |
Student > Master | 3 | 13% |
Student > Bachelor | 3 | 13% |
Unspecified | 1 | 4% |
Other | 2 | 8% |
Unknown | 7 | 29% |
Readers by discipline | Count | As % |
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Pharmacology, Toxicology and Pharmaceutical Science | 3 | 13% |
Agricultural and Biological Sciences | 2 | 8% |
Unspecified | 1 | 4% |
Business, Management and Accounting | 1 | 4% |
Other | 5 | 21% |
Unknown | 7 | 29% |