ChemBiocomt
Cheminformatics aided discovery of novel COMT inhibitors for Parkinson’s Disease Treatment
Cheminformatics aided discovery of novel COMT inhibitors for Parkinson’s Disease Treatment
ChemBioCOMT uses advanced computational techniques to identify potent and superior compounds for the treatment of Parkinson’s disease (PD). We identify novel COMT inhibitors, a class of compounds commonly used in the symptomatic treatment of PD, in combination with L-DOPA and carbidopa, to increase the availability of this drug to alleviate PD symptoms.
We develop the necessary computational and experimental methods and tools to: (i) identify potent COMT inhibitors among compounds already synthesised and deposited in large databases and (ii) repurpose existing drugs that would also act as COMT inhibitors. Our tools are based on ligand- as well as structure- based techniques and generate strong evidence on the compounds potency to act as COMT inhibitors.
Based on ligand- and structure- based methods and applicable filters (e.g., in silico toxicity assessment, Lipinski rule of five, ADME properties assessment, Pan-Assay Interference Compounds (PAINS)), a priority list of potential COMT inhibitors has been identified. The top ranked compounds and FDA approved drugs (repurposed drugs) were tested in vitro and compared to the currently marketed drug, entacapone.
