Molecular Dynamics and Docking Analysis of Biologically Relevant Systems. Identification of Protein Activators and/or Inhibitors
Characterisation of biologically and medically relevant systems, such as protein/ligand, protein/membrane and ligand/membrane systems and ion channels, using in silico molecular dynamics and docking techniques. Computational strategies for the optimisation of bioactive compounds with specific properties in biologically and medically relevant systems. This enables the identification of compounds that may act, for example, as protein activators and/or inhibitors.
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TECHNOLOGY DESCRIPTION
Our bioinformatics capabilities enable us to carry out, using techniques such as molecular dynamics and docking, a comprehensive characterisation of molecular structures in biological systems, proteins and lipids, as well as virtual screening of bioactive molecules stored in biomolecular structure databases.
The application of these techniques enables us not only to determine interaction sites between proteins or between proteins and ligands, but also to simulate complex systems in which membrane systems with a specific lipid composition are included, modelling specific compartments (plasma membrane, organelle membranes, bacterial membranes and skin) to create systems that closely resemble natural systems. Docking studies enable the identification of new bioactive compounds through molecular docking using our molecular databases, which contain both natural and organic compounds.
As part of our capabilities, we have incorporated molecular dynamics simulations to enable the study of macromolecules and ligands in a native environment, including proteins, lipids, water and ions. This allows us to characterise the components of these complex systems and the interactions between them, determining, for example, which specific residues are involved in the mechanism of action of a membrane protein, potential changes in the protein (mutations) that may confer specific properties, and the presence of external inhibitors/activators for the protein.
TECHNOLOGY APPLICATIONS
This technology is useful for any type of industry or research centre involved in the development of bioactive compounds, as well as in the study of the characteristics, interactions and/or modulation of molecules present in biological systems.
These industries include the pharmaceutical, veterinary, cosmetics, cosmeceutical and nutraceutical industries, as well as any other type of industry or research centre operating in the field of biotechnology.
ADVANTAGES AND INNOVATIVE ASPECTS
The use of this technology makes it possible to:
- Improve cost-effectiveness in drug development.
- Perform high-throughput screening.
- Reduce development times.
- Identify in silico “drug-like” candidates before laboratory testing.
- Reduce the use of experimental animals.
DEVELOPMENT STAGE
The tool has been developed by the researcher at IDiBE and is immediately available for use. It can therefore be deployed following an initial meeting between those wishing to use the technology and the Principal Investigator responsible for it.
APPLICATION SECTORS
- Pharmaceutical Industry and Research Centres.
- Veterinary Industry.
- Cosmetics and Cosmeceutical Industry.
- Nutraceutical Industry (Supplements and Functional Foods).
- Biotechnology Centres Dedicated to the Study of Molecular Mechanisms of Action.
PRINCIPAL INVESTIGATOR
José Villalan Boullón – Institute for Research, Development and Innovation in Health Biotechnology of Elche