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Investigating targets for neuropharmacological intervention by molecular dynamics simulations

Lookup NU author(s): Professor Tiago OuteiroORCiD


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© 2019 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.Medical research has identified over 500 brain disorders. Among these, there are still only very few neuropathologies whose causes are fully understood and, consequently, very few drugs whose mechanism of action is known. No FDA drug has been identified for major neurodegenerative diseases, such as Alzheimer's and Parkinson's. We still lack effective treatments and strategies for modulating progression or even early neurodegenerative disease onset diagnostic tools. A great support toward the highly needed identification of neuroactive drugs comes from computer simulation methods and, in particular, from molecular dynamics (MD). This provides insight into structure-function relationship of a target and predicts structure, dynamics and energetics of ligand/target complexes under biologically relevant conditions like temperature and physiological saline concentration. Here, we present examples of the predictive power of MD for neuroactive ligands/target complexes. This brief survey from our own research shows the usefulness of partnerships between academia and industry, and from joint efforts between experimental and theoretical groups.

Publication metadata

Author(s): Rossetti G, Kless A, Lai L, Outeiro TF, Carloni P

Publication type: Review

Publication status: Published

Journal: Biochemical Society transactions

Year: 2019

Volume: 47

Issue: 3

Pages: 909-918

Online publication date: 13/05/2019

Acceptance date: 23/04/2019

ISSN (print): 0300-5127

ISSN (electronic): 1470-8752

Publisher: NLM (Medline)


DOI: 10.1042/BST20190048

PubMed id: 31085614