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abstracts
Biologically active substances are in the focus of pharmaceutical and chemical research. Serotonin, one of the most common neurotransmitters, is widely studied in relation to its effect on humans from cellular to neurological levels. Although serotonin plays a key role in some biological processes, its chemistry and crystallography are not sufficiently understood. The aim of the present study was to crystallize serotonin adipate and creatinine sulfate monohydrate, determine their crystal structures, and analyze them in a comparison with other previously known serotonin crystal structures. Special attention was paid to the interrelation between the molecular conformation and crystalline environment. This issue was addressed using crystallographic and computational chemistry (DFT-D, MD) approaches. In our research was shown that the crystal structure of the creatinine sulfate complex significantly differs from what was previously determined. The conformation of serotonin in the new structure differs from serotonin conformations in all other known complexes, as well as from the most stable conformation, predicted by the adiabatic conformational analysis using quantum chemical calculations (DFT, MP) in different phases. This work has explicitly shown the influence of different interactions on serotonin molecular conformation in the crystalline state, described from a crystallographic and theoretical point of view. It has been previously demonstrated that salt formation in the presence of different anions produces variation in pharmacological, therapeutic and physic-chemical properties. This study has shown that alterations of the anion affects the molecular geometry of the bioactive substance and invite further investigation to rationalize the geometry changes. The work was supported by the RFBR Grants No.14-03-31866, 13-03-92704, Russian Ministry of Science and Education and RAS, Siberian Supercomputer Center SB RAS Integration Grant No.130, Edinburgh Compute and Data Facility
abstracts
Nowadays, secondary education provides a broad variety of different compulsory courses giving a solid basis for further student's progress at the university. However, there is an opinion that in this system we are losing the sense of adventures, discoveries and research. Now the main question is if we can efficiently combine compulsory subjects and open classrooms in order to support students in their self-realization needs and provoke interest in mundane school subjects. The educational course for pupils «Crystal Growth - from School Desk to Leading Scientific Research» began several years ago with close cooperation between Novosibirsk State University, the Institute of Solid State Chemistry and Mechanochemistry SB RAS and School #162 of Novosibirsk. The aim of the course is to provide further education in Chemistry and Crystallography via laboratory work and lectures, complementing the standard school program. We provide a targeted syllabus for students from 7 to 17 years old, covering related scientific topics starting from crystal symmetry to the basics of physical chemistry. Through close communication and interaction, pupils develop skills in growing crystals, paying particular attention to obtaining large single crystals of different substances. During the course, pupils crystallize more than 15 different substances using at least 5 different methods and their modifications. At the end of every year, the students are given the opportunity to carry out a personal project, calling on the new knowledge they have obtained from the course. Thus we can assume that an efficient program was developed and realized to support personal ideas and research for school students, based on compulsory subjects and modern experimental techniques. The work was supported by the grant of Dmitry Zimin Fund "Dynasty" "Entertaining Science for pupils" No.DP-55/13, Development Program of University Student Association, NSU, App. No.2012-PSO-225, City Hall grant for young scientists.
