Otava Research Institute

Catechol O‑Methyl Transferase Targeted Library

Posted by Nadiia from Otava Research InstituteResponsive · Innovative Products and Technologies · Ukraine

Summary of the technology

OTAVAchemicals offers Catechol O‑Methyl Transferase (COMT) Targeted Library. It contains 504 compounds with predicted inhibitory activity against this enzyme. The library has been carefully designed with combination of ligand- and receptor-based pharmacophore modeling.

Otava Research Institute

Description of the technology

Catechol O‑Methyl Transferase (COMT, HEL-S-98n) is a S-adenosyl-L-methioninetransferase. This enzyme degrades catecholamines, catecholestrogens and various drugs having a catechol structure. Mutation of COMT is associated with obsessive-compulsive disorder in men, anxiety phenotypes in women, schizophrenia and other. Developing of the COMT inhibitors is a promising area of neuropsychiatric research. Also catechol‐O‐methyltransferase inhibitors are used as adjuvants to the levodopa/AADC inhibitor therapy for Parkinson's disease treatment.

OTAVAchemicals offers Catechol O‑Methyl Transferase (COMT) Targeted Library. It contains 504 compounds with predicted inhibitory activity against this enzyme. The library has been carefully designed with combination of ligand- and receptor-based pharmacophore modeling.

Two training sets were created from only active known COMT inhibitors (cutoff was 105 nM) for ligand-based modeling. Pharmacophore models were built on the basis of these sets. Four crystal structures of COMT (PDB ID: 3A7E, 4XUE, 4XUC, 4XUD) were used for developing of weighted receptor-based pharmacophore models.

All models were optimized and validated using active and inactive COMT inhibitors. Pharmacophore screening was performed against four best optimized ligand-based and two receptor-based models.

Top-scored compounds from pharmacophore screening against each model were crossed. Compounds presented at two and more top scored lists were further analyzed. The crossed pharmacophore modeling should allow increasing the number of active compounds identified during screening.

The designed Catechol O‑Methyl Transferase Targeted Library comprises only drug-like compounds (PAINS compounds are filtered off). It provides a perfect basis for drug discovery projects related with neurological and neuropsychiatric disorders.

Technology Owner

Otava Research Institute

Research Institute

Related keywords

  • Physical Sciences and Exact Sciences
  • Biological Sciences
  • Medicine, Human Health
  • Biostatistics, Epidemiology
  • Virus, Virology / Antibiotics / Bacteriology
  • Infectious Diseases
  • Chemistry
  • Chemical Technology and Engineering
  • Enzyme Technology
  • Pharmaceutical Products / Drugs
  • Enzymology/Protein Engineering/Fermentation
  • Genetic Engineering / Molecular Biology
  • Consumer related
  • library
  • compounds
  • compounds library

About Otava Research Institute

Research Institute from Ukraine

Otava Institute is a global provider of one-stop integrated research solutions for business and life science. Our team includes chemists, biologists, physicists whose combined efforts contribute to the complex contract research projects for pharmaceutical, agro, cosmetic and material science industries.We are dedicated to providing clients with outstanding service in these key areas and will continue to push boundaries to remain an industry front-runner. Each day we expand our core competencies delivering of new technologies to meet all the customer’s needs.

Our location in Toronto Ontario, Canada provides our clients with the added advantage of North American IP rules and regulations and secure communication and logistics. Our Ukraine – based R&D facilities represented with the Ukrainian Laboratories, that is cooperating with leading Ukrainian research institutions and carries out research work in the format of outsourcing.

We work as a preferred partner to many of the world’s top 10 pharma firms, and hundreds of other companies, providing support with creative solutions for complex technical compound issues. Our scientific knowledge, combined with our research and manufacturing capability, enables us to support chemical processing and production without ever compromising on quality.

Our experience, dedication, and commitment to quality make us an ideal partner for discovery stage research.

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