The laboratory "Therapeutic Molecules in silico" MTi is a combined unit of the University Paris Diderot and Unit 973 of the Inserm Institute, which is the French National Health research institute. MTi is composed of three teams working on the development of in silico approaches that assist the design of new therapeutic molecules and pharmacological probes. The goal of the lab is to develop novel in silico protocols and new algorithms to design "high quality" peptides and low molecular weight chemicals with timely applications essential forn the areas of cancer, rare diseases and cardiovascular diseases. Dr. Maria Miteva is the head of the laboratory named "Virtual screening and rational design of protein-protein interaction modulators with balanced ADME-Tox properties". Her team focuses on development of innovative therapeutic molecules and pharmacological probes. The team conducts methodological developments associated with complex molecular mechanisms like ADME-Tox predictions and the modulation of protein-protein interactions with small molecules. This category of targets offers unique opportunities with approximately 500,000 protein-protein interactions critical for human life and the need to rationally explore new areas of chemical space comprising several billion compounds. The goal is to be able to develop small molecules up to early stage clinical trials. Many applications of innovative therapeutic targets are being studied with experimentalist partners in France and in the world. The team has several molecules in various stages of development, from the stages of in silico-in vitro studies to experimental evaluation using animal models on about 10 therapeutic targets. Yunhui Peng, a PhD candidate from Dr. Alexov Emil's lab at Clemson university, received a Chateaubriand fellowship and is working in Paris together with Dr. Miteva's team on the Rett Syndrome. Rett Syndrome (RTT) is a severe neurodevelopmental disease manifested by loss of hand skills, impaired mobility and speech, and development of stereotypical hand movement. RTT exclusively develops in females, affecting one in 10,000 to 15,000 females with 50,000 RTT patients worldwide and no treatment is available now. About 95% of RTT cases result from mutations in MECP2 gene. The ongoing studies focus on one most frequently RTT causing mutation R133C in MBD domain and the goal is to seek a drug-like molecule which binding at the periphery of the MBD-DNA interface will restore the wild-type binding.

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