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Here we summarise the important contributions that computational simulations have made towards understanding the structure/function relationships of NRs and how these can be exploited for rational drug design.
Atomic resolution details may unravel mechanistic insights and reveal unique and novel protein features, as well as important protein protein and protein ligand interactions, which ultimately lead to a better understanding of M. tuberculosis biology and may be exploited for rational, structure-based therapeutics design.
This difference may be exploited for rational antitrypanosomal drug development [ 72].
A comparison of the conserved and nonconserved regions in the CA catalytic-site between isoforms revealed areas that can be exploited for rational design of selective CAIs.
These elements can thus be exploited for rational design of novel and species specific inhibitors to be used in antibacterial therapeutics.
For these reasons, understanding how prostanoid receptor signaling affect immune cell crosstalk and functions may be exploited for rational development of immunotherapeutic strategies in various diseases ranging from inflammation and allergic diseases to cancer.
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These studies have identified two enzyme reactions (Ado kinase and Ado cleavage) in M. tuberculosis that could be exploited for the rational design of new and selective anti-M.
The characterization of the fine structural details of the recognition processes is essential to understand fundamental mechanisms underlying phenomena of biological and biomedical relevance and can be exploited for the rational design of new therapeutic and diagnostic strategies.
The obtained mechanistic insights may be exploited for the rational design and further engineering of the nanoparticle catalysts such that the electrocatalytic activity can be enhanced and ultimately optimized.
The focus of the study is to identify similarities and differences between the ATP binding sites of the two kinases that can be exploited for future rational drug design.
Furthermore, the short sampling time of TERS measurements allows insights into the molecular dynamics on the cell membranes, which can be exploited for the rational design of effective drugs.
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Justyna Jupowicz-Kozak
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