Successful molecular computer simulations may lead to new drug for psoriasis treatment

Barcelona 26 April 1999 The 1998 Salvat Laboratories Award has been granted to Dr. Juan Jesús Pérez González from the Chemical Engineering Department at the Polytechnic University of Catalonia. Dr. González is also vice-president of the Pharmaceutical Society Service usergroup at the Cesca Supercomputer Centre. His research team has discovered a molecule, that in the very near future might be used for a new drug in the treatment of psoriasis, a disease for which currently there is still no appropriate medicine available. Psoriasis is a chronic skin-affection, affecting approximately 2% of the population. Its cause is due to genetic factors amounting to proliferation of the epidermis cells. Characteristic symptoms are the reddish skin and the white scaly spots affecting different regions of the skin and provoking heavy itch. Psoriasis is not contagious and probably has its origin in psycho-social factors.

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The 1998 Salvat Laboratories Award has been granted to Dr. Juan Jesús Pérez González from the Chemical Engineering Department at the Polytechnic University of Catalonia. Dr. González is also vice-president of the Pharmaceutical Society Service usergroup at the Cesca Supercomputer Centre. His research team has discovered a molecule, that in the very near future might be used for a new drug in the treatment of psoriasis, a disease for which currently there is still no appropriate medicine available. Psoriasis is a chronic skin-affection, affecting approximately 2% of the population. Its cause is due to genetic factors amounting to proliferation of the epidermis cells. Characteristic symptoms are the reddish skin and the white scaly spots affecting different regions of the skin and provoking heavy itch. Psoriasis is not contagious and probably has its origin in psycho-social factors.

The team of Dr. González has succeeded in transforming a flexible molecule, unsuitable for drug design, into one that might be more susceptible to be used as such. The job consisted in the discovery of a whole new molecule using computational methods of molecular simulation. In fact, the team was not particularly interested in curing psoriasis but involved in the description of multi-functional molecules. For instance, molecules which prevent the human immune-deficiency virus to penetrate cells, have a good influence on multiple sclerosis, and reduce the effects of psoriasis. All these diseases have in common their intervention in the immunity system. As a result, the team started with the study of the structural characteristics of the original flexible molecule, in order to generate molecules that imitate its qualities without however inheriting those which make them unsuitable for drug design. During the research, the team found out that the therapeutic qualities were most beneficial to psoriasis.

This discovery means the first step in the development of a new drug to treat psoriasis. However, Dr. González estimates that it will take another ten years before the drug will enter the market. The clinical trials necessary to prove its efficiency and to detect the secondary effects alone will require six or seven years. Insofar, the team of three researchers only accomplished a time reduction in the discovery of a new molecule. The González team was allowed to use the three-dimensional molecules' database provided by CIRIT and installed at Cesca for the entire scientific community. Here, the Pharmaceutical Society Service has an SGI OCTANE/SI workstation, based on the Catalyst software, to carry out pharmaceutical searches in databases providing 3D chemical components' structures of biological interest. This service primarily addresses itself to pharmaceutical companies to fulfil the research needs in the field of drug design.

In addition to molecular modelling methods, the researchers also have used exploration methods to detect the flexible molecule's conformational space, algorithms for structural comparison as well as molecular simulation. The study will enable the team to develop a hypothesis on the characteristics of the concerned molecule. The search in the 3D database using the Catalyst programme will allow to obtain molecules corresponding to this hypothesis. For Dr. González, the Salvat Award constitutes a real stimulation to continue this project. There remains still a lot of work to be done, such as the improvement of the current methodologies to include all aspects which affect the molecular recognition in the simulations. Scientists also need to explore ways to enhance the physico-chemical characteristics of molecules for oral administering. How to avoid possible toxic effects and how to direct molecules to the specific cells of interest are other issues that still wait for a solution.

As the news source for this article, VMW Magazine refers to the interview with Dr. González in the April 1999 issue of the Catalonian supercomputer magazine Teraflop.


Leslie Versweyveld

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