ESR11: Hryhory Sinenka
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Rational design of agonists, antagonists and allosteric modulators of synaptic receptors Nicotinic acetylcholine receptors (nAChRs) play a central role in the intercellular communication in the brain and the nervous system and are involved in fundamental processes such as attention, learning, and memory. Both the recent theoretical and structural advances on the allosteric regulation of synaptic receptors open to a novel paradigm for the identification of neuroactive compounds by modeling and simulations, which we referred to as computational neuropharmacology. In this context, the establishment of accurate and efficient numerical methods for the calculation of conformation-based ligand-binding affinities is essential.
Objectives: In light of the above, the goals of the project are: (1) Demonstrate that accurate ligand-binding affinity predictions in nAChRs can be obtained using Molecular Dynamics simulations. (2) Provide a proof of principle that potency, efficacy, and selectivity of known nAChR modulators can be accessed from ligand-binding free energy calculations. (3) Implement strategies for the design of neuroactive compounds with a controlled pharmacological profile in the context of virtual screening. Brief Scientific Bio Being a Belarusian winner of school international Chemistry Olympiads, I started my scientific work in 2016 since the first course at Lomonosov Moscow State University (LMSU). During my first years of studies, I was involved in experimental work in the fields of Inorganic Chemistry and Electrochemistry. Nevertheless, during that time I have developed a great interest in theoretical aspects of my research, especially in the opportunity to study a given process with a purely computational approach. Therefore, I started my work at the Laboratory of Quantum Photodynamics under the supervision of Prof. Anastasia V. Bochenkova in 2020. Since then, I have had an opportunity to significantly deepen my knowledge of Quantum Chemistry, Molecular Dynamics and programming, applying it to the description and prediction of the photophysical characteristics of small fluorescent molecules. Planning the doctoral studies in the realm of Computational Drug Design, after graduating with honors from LMSU I joined Prof. Marco Cecchini’s group at Strasbourg University as an ESR in the ALLODD project, where since September 2022 I work on rational design of agonists, antagonists and allosteric modulators of synaptic receptors. |
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This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 956314.
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