{"id":783,"date":"2019-01-14T15:52:20","date_gmt":"2019-01-14T15:52:20","guid":{"rendered":"http:\/\/dev.jatstudio.com\/expertise-and-resources"},"modified":"2019-01-14T15:56:12","modified_gmt":"2019-01-14T15:56:12","slug":"expertise-and-resources","status":"publish","type":"page","link":"https:\/\/dev.jatstudio.com\/en\/expertise-and-resources","title":{"rendered":"Expertise and Resources"},"content":{"rendered":"\t\t
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Expertise and Resources<\/h1>\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t
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For this project we have brought together the experience of medical chemists, pharmacologists, and molecular & cellular biologists, which allow us to cover all key phases in the development of new compounds with potential therapeutic activity for the treatment of Alzheimer\u2019s disease. The consortium has broad experience in molecular modelling, design and synthesis of multitarget compounds that induce NRF2, neuroprotective drug development, and the study of the molecular basis underpinning neurodegenerative diseases.<\/p>

Computational Microscopy Unit (COMICU)<\/b><\/h3>

The Computational Microscopy Unit (COMICU) employs computational molecular simulation models at different resolution scales to tackle a wide range of biological questions. The main research focus is the development of novel therapeutics for neurodegenerative diseases (Alzheimer\u2019s disease, Parkinson\u2019s disease, Multiple Sclerosis and ictus). Applications range from the prediction of computer-aided molecular design to biophysical properties.
Our in silico techniques include:<\/p>

– Virtual Screening<\/p>

  • Structure based in silico screening<\/li>
  • Ligand based in silico screening<\/li><\/ul>

    – Drug design<\/p>

    • De novo drug design<\/li>
    • Drug re-design based on the nature of the active zone<\/li><\/ul>

      – Drug Repositioning<\/p>

      • Repositioning and finding other potential targets for a given compound.<\/li><\/ul>

        – Molecular docking<\/p>

        – Homology Modelling<\/p>

        – Atomistic and Coarse-Graining Molecular Dynamics<\/p>

        – 3D DNA\/RNA Structure Prediction<\/p>

        We have implemented a computerized sample storage system for pharmacological screening (“chemistry library”) in which all the studies carried out for each of the compounds are recorded.<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t

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        Chemical Synthesis<\/b><\/h3>

        We have the experience and resources for the synthesis and purification of high quality organic compounds. Our equipment includes:<\/p>

        • Microwave Synthesizer for chemical reactions that saves time and energy-costs (eg., Estrada Valencia et al. Eur. J. Med. Chem. 2018, 156, 534-553).<\/li>
        • Equipment for solid phase synthesis for obtaining compounds with speed, simplicity, high efficiency and throughput (eg., Monjas et al. Eur. J. Med. Chem. 2017, 130, 60-72).<\/li>
        • Equipment for parallel synthesis (carrousel) that increases the speed in the search of the most suitable experimental conditions for a given reaction.<\/li>
        • Automated preparative chromatography equipment (IsoleraBiotage) for the fast separation and purification of new compounds. In only 10-15 minutes and with a reduced volume of solvents, this equip allows obtaining final compounds with the required purity (> 95%) for biological evaluation.<\/li>
        • Analytical HPLC equip for determining purity of compounds.<\/li>
        • Semi-preparative HPLC equip for separation of complex mixtures in aqueous media.<\/li>
        • HPLC-MS that allows the rapid determination of both purity and identification of compounds by combining a HPLC equip and a mass spectrometer.<\/li>
        • Five NMR equips (from 300 to 600 MHz) for the structural characterization of new compounds<\/li>
        • High Resolution Mass Spectrometer (HRMS) for determining the exact molecular mass of a given compound.<\/li><\/ul>

          We have also created a chemical library of nearly 1000 products with privileged structures to act in the nervous system.<\/p>\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t

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          In vitro Pharmacological Evaluation<\/b><\/h3>

          For this project the consortium has developed and tuned up several in-house protocols for in vitro assessments, in addition to some other wide used molecular techniques:<\/p>