Novel activity identified for an existing drug

Monday, 16 February, 2015

Drug discovery company Re-Pharm has used computational chemistry suite Forge, a product of its parent company Cresset, to identify novel anti-inflammatory activity for an existing drug which is widely prescribed for other non-inflammatory conditions.

Re-Pharm was searching for drugs to be repurposed against a new enzyme target. Using known ligands and a crystal structure as a starting point, the company used Cresset’s Forge to build computational templates to match any compounds likely to be active at the new target.

The results were screened and the drug RP0217 was identified as an effective new anti-inflammatory agent. Its identification creates the opportunity to develop new non-steroidal approaches to the treatment of a variety of disease indications, for which Re-Pharm has since filed patents.

“Cresset’s software codifies the electrostatics and shape of compounds in a way that makes it computationally viable to search databases of thousands of compounds to find new chemical series with similar biological activity,” explained Cresset CSO Dr Mark Mackey. “This work highlights the immense value of Cresset’s approach for finding new drug activity.”

Re-Pharm CSO Dr Alan Rothaul added that his company is “dedicated to repurposing compounds to address areas of unmet medical need” and that the Cresset software is “a key part” of this repurposing pipeline.

“Cresset’s software made it possible to analyse the potential activity of thousands of existing drugs so that we could pinpoint those that were likely to be active against the new enzyme target,” he continued. Through this streamlined method, Dr Rothaul said the company was able to move efficiently through pharmacological assessment, computational chemistry work and initial testing to demonstrate the anti-inflammatory activity.

Dr Rothaul looks forward to the drug’s progression through clinical trials and anticipates similar future successes.

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