AI Article Synopsis
- Serine racemase is an enzyme that produces d-serine in the brain and is a target for treating conditions related to N-methyl-d-aspartate receptors.
- Current inhibitors are limited, with the best one showing a Ki value of 19 μM, indicating it's not very effective.
- Researchers conducted a computer-based screening to find new inhibitors, leading to the identification of two promising compounds that are structurally different from previous inhibitors, with Ki values around 1.5 mM.
Article Abstract
Serine racemase, the enzyme responsible for d-serine synthesis in the central nervous system, has been identified as a potential therapeutic target to treat N-methyl-d-aspartate receptors-related pathologies. The search for specific inhibitors of the enzyme has revealed that serine racemase is a difficult target, with the best inhibitor currently identified, 2,2-dichloromalonate, showing a Ki of 19 μM. In order to expand the chemical space of hit compounds, we have performed an in silico structure-based screening campaign on a filtered ZINC library applying the FLAP software. The identified hits were docked with GOLD and re-scored with HINT, and the most promising molecules experimentally evaluated on recombinant human serine racemase. Two inhibitors, with chemical structures totally unrelated to inhibitors described so far showed Ki values of about 1.5 mM.
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| http://dx.doi.org/10.1016/j.bmcl.2015.07.081 | DOI Listing |
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