Laboratory of Medicinal Chemistry
Division of Medicinal Chemistry and Advanced Organic Synthesis
Laboratory of Medicinal Chemistry was established at the Department of Chemistry, Lomonosov Moscow State University in October 2013. Head of Laboratory is Dr. V.A.Palyulin.
Rational design of new molecules with desired properties. We apply modern molecular modeling and chemoinformatics methods as well as develop new approaches. The proposed compounds are synthesized in our laboratory and studied in vitro and in vivo in the collaboration with specialized research centers.
The laboratory conducts research and education in the interdisciplinary area of medicinal chemistry, including theory and practice of target-oriented drug design and optimization of their activity, selectivity and ADMET properties. We have developed efficient methods for the analysis of quantitative structure-activity relationships and design of novel promising structures based on diverse theoretical approaches. We are involved in fruitful collaborations with numerous research groups in Russia and all over the world.
We are one of the oldest computational chemistry groups in Russia. Our studies started with conformational analysis in the early 1970s under the guidance of Prof. N.S.Zefirov. Then the focus of our attention moved to quantitative structure-activity relationships analysis, and a distinct group was founded in 1988. In those times we developed a number of software programs for QSAR studies, including structure generators, descriptor calculation and construction of QSAR/QSPR models based on multiple linear regression as well as on neural networks. In 1996 the first paper on Molecular Field Topology Analysis (MFTA) was published, and MFTA is now one of our most developed and widely used methods. We have also developed methods and software for the reliable prediction of pharmacokinetic parameters (in particular, blood-brain barrier penetration) and toxicity of potential drug compounds. With the growth of the protein modelling field, in the end of 1990s we also started molecular modelling and molecular dynamics studies of various neuroreceptors (metabotropic and ionotropic glutamate receptors, ionotropic GABAA receptors, melatonin and adenosine receptors etc). The combination of computational and experimental studies allowed us to find promising positive modulators of AMPA receptors having unique ratio of activity to toxicity. Also, for the high-throughput applications we are developing fast and reliable schemes for the calculation of partial atomic charges aimed on the reproduction of RESP charges as well as the fast computational schemes which take into account the halogen bonding.