Flash PAMM 2012
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The document discusses the implementation of a small molecule chemical library for drug discovery. The library contains compounds from organic synthesis that are classified and entered into a database. Members of the library undergo biological assays for structure-activity relationship studies and to evaluate their bioactivity, physical-chemical properties, and metabolic stability. The goal is to facilitate the quick development of new analogues and drug candidates. Collaborations help expand the scope of available biological studies on the compounds. The chemical library continues to grow as a resource for drug discovery.
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Flash PAMM 2012
- 1. Implementation of a Small Molecule Chemical Library in the Search for Drug Candidates Dácil Carballo 33rd EORTC-PAMM Winter Meeting Puerto de la Cruz, Tenerife 25-28 January 2012
- 2. Introduction Need for “real-time” biological evaluation of the compounds from the organic synthesis → quick and direct development of new analogues for further SAR studies Adequate drug candidate: bioactivivity, physical-chemical properties, metabolic stability, safety, etc.
- 3. Synthesized natural products Simplified structure derivatives (target- oriented synthesis) Low molecular weight leaders(diversity -oriented synthesis) Non- commercial available starting materials and advanced synthetic intermediates
- 4. A demonstration: how useful is a chemical library
- 7. Summary A compilation and classification into a database of the compounds from organic synthesis is carried out The members of this chemical library are being submitted to biological assays for further SAR studies Collaborations in order to increase the scope of available biological studies … and it is still growing!!
- 8. Acknowledgements Bioactive Product Synthesis Víctor S. Martín Miguel A. Ramírez Juan I. Padrón Celina García Martín Purino Julio Rodríguez Sixto Pérez Sergio Álvarez BioLab José M. Padrón Leticia G. León Eduardo Pérez- Roth Carla Ríos-Luci Gastón Silveira
Editor's Notes
- Good morning, I wish to thank the organizing commitee for giving me the opportunity of introducing my work. In the next minutes I will talk about the implementation of a library of compounds from organic synthesis.
- As you know, the development of a drug is a risky business. A lead candidate needs to possess some appropriates properties to become a drug. SAR studies can help us to find a suitable leader. So, to establish how small chemical changes affect their biological properties and make possible the quick and direct development of new analogues , it is needed that the biological activity of every synthesized product to be analyzed in a short period of time.
- This aim has motivated their classification into a chemical database, so called Chemlibrary. The methodology consists of a compilation of samples of the synthesized compounds. Once their purity has been confirmed, they are stored at bellow -20 ºC. At present, more than 300 compounds are part of the Chemlibrary, which includes: natural products that are synthesized in our lab small molecules that work as leaders molecules whose structure is a simplification of a bigger compound products that are not commercially available and we are able to prepare
- By using the program ChemFinder, the synthetic products are arranged in cards (like the one is displayed at the slide). As you can see, these cards show the molecular structure as well as some other data. The main advantage of the ChemFinder is that a structural motif of interest can be searched. For example, suppose that you are interested in compounds wearing a tetrahydrofuran ring. Just drawing the substructure in the search window, the program gives a total of 22 compounds wearing this kind of cycle.
- It is also possible to see the data as a table. But this table is still incomplete, waiting to be filled up with spectroscopical data, experimental procedure of synthesis and biological activities, some of them have been analyzed. Here you are: the first aproximation to a SAR study.
- Most of the in-vitro assays are carried out in our research group by Dr. José M. Padrón but we have also established collaborations with other groups and even pharmaceutical companies in order to increase the scope of available biological data. It is the case of the in-silico programms of the pharmaceutical company Lilly.
- In summary: a library of small molecules has been created to be employed for SAR studies collaborations with other research groups and companies help to build up the library, increasing the number of compounds and available data day by day.
- Finally, I would like to introduce my research group. It is made up of people from the Chemistry area (who provide the samples) and the Biology area (who submitt them to biological assays). They all work together in collaboration, like gears of a machine. I wish to thank they all, and the Spanish and the European Goverments for the financial support to this work. Thak you for your attention!!