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Jakub Juračka1, Martin Šrejber1, Michaela Melíková1

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Biological membranes influence drug behavior. The Molecules on Membranes Database (MolMeDB) now provides a centralized, open-access resource for over 3600 compound-membrane interactions, aiding research in pharmacokinetics and pharmacodynamics.

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Area of Science:

  • Pharmacology
  • Biophysics
  • Computational Chemistry

Background:

  • Biological membranes are crucial barriers and reservoirs affecting drug pharmacokinetics and pharmacodynamics.
  • Current methods for studying drug-membrane interactions, like octanol-water partitioning, oversimplify complex behaviors due to variable membrane composition and compound properties.
  • A critical gap exists in comparative analysis of diverse experimental and theoretical approaches for molecule-membrane interaction studies.

Purpose of the Study:

  • To establish the Molecules on Membranes Database (MolMeDB), an open-access repository for molecule-membrane interaction data.
  • To consolidate and enable comparison of various experimental and theoretical methods used to study these interactions.
  • To provide a baseline for understanding the role of membranes in drug disposition and efficacy.

Main Methods:

  • Data compilation from peer-reviewed scientific literature.
  • In-house calculations using the high-throughput COSMOmic approach.
  • Development of a searchable and browsable database (MolMeDB) for over 3600 compound-membrane interactions.

Main Results:

  • MolMeDB contains over 3600 compound-membrane interactions, including partitioning, penetration, and positioning data.
  • The database is searchable and browsable by compound name, SMILES, membrane type, method, and dataset.
  • Data is openly available for reuse and expansion.

Conclusions:

  • MolMeDB serves as a powerful, open-access tool for researchers studying molecule-membrane interactions.
  • The database facilitates a better understanding of membrane roles in biological systems and aids in comparing diverse study approaches.
  • MolMeDB is intended for ongoing contribution and expansion by the scientific community.