KFU. Card publication. Molecular Mobility of Different Forms of Ketoprofen Based on DFT Calculation Data

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FEDERAL UNIVERSITY

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MOLECULAR MOBILITY OF DIFFERENT FORMS OF KETOPROFEN BASED ON DFT CALCULATION DATA

Form of presentation

Articles in international journals and collections

Year of publication

2024

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Authors, employees of KFU

Belushkin Aleksandr Vladislavovich, author

Savostina Lyudmila Ivanovna, author

Other authors

Eresko Aleksandr B., author

Malakhov Sergey N., author

Raksha Elena V., author

Khudoba Dorota M., author

Authors, students KFU

Gergelezhiu Polina Alekseevna, author

Logacheva Kapitolina Andreevna, author

Bibliographic description in the original language

Logacheva K.A. Molecular Mobility of Different Forms of Ketoprofen Based on DFT Calculation Data / K. A. Logacheva, A. V. Belushkin, P. A. Gergelezhiu, A. B. Eresko, S. N. Malakhov, E. V. Raksha, L. I. Savostina, D. M. Chudoba // Chem. Proc. -2024.- v.16.- P.60-64

Annotation

Chem. Proc. 2024, v.16, 60-64

Keywords

ketoprofen, DFT calculations, intramolecular dynamics, vibrational frequencies, rotational barriers

The name of the journal

Chem. Proc. 2024, v.16, 60-64

URL

https://www.mdpi.com/journal/chemproc

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=309021&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Belushkin Aleksandr Vladislavovich	ru_RU
dc.contributor.author	Savostina Lyudmila Ivanovna	ru_RU
dc.contributor.author	Eresko Aleksandr B.	ru_RU
dc.contributor.author	Malakhov Sergey N.	ru_RU
dc.contributor.author	Raksha Elena V.	ru_RU
dc.contributor.author	Khudoba Dorota M.	ru_RU
dc.contributor.author	Gergelezhiu Polina Alekseevna	ru_RU
dc.contributor.author	Logacheva Kapitolina Andreevna	ru_RU
dc.date.accessioned	2024-01-01T00:00:00Z	ru_RU
dc.date.available	2024-01-01T00:00:00Z	ru_RU
dc.date.issued	2024	ru_RU
dc.identifier.citation	Logacheva K.A. Molecular Mobility of Different Forms of Ketoprofen Based on DFT Calculation Data / K. A. Logacheva, A. V. Belushkin, P. A. Gergelezhiu, A. B. Eresko, S. N. Malakhov, E. V. Raksha, L. I. Savostina, D. M. Chudoba // Chem. Proc. -2024.- v.16.- P.60-64	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=309021&p_lang=2	ru_RU
dc.description.abstract	Chem. Proc. 2024, v.16, 60-64	ru_RU
dc.description.abstract	Ketoprofen is a representative of the group of non-steroidal anti-inflammatory drugs widely used in modern medical therapy. The intramolecular dynamics of ketoprofen are of particular importance, since the mobility of its main structural fragments is one of the key factors determining the efficiency of drug binding to the enzyme. The intramolecular dynamics of the main structural fragments were investigated for the molecular, anionic and ion pair forms of ketoprofen. The most stable conformers were revealed for all considered forms, and the barriers of intramolecular rotation were estimated. It was shown that the structures of the ketoprofen forms studied are labile but characterized by different mobility.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	ketoprofen	ru_RU
dc.subject	DFT calculations	ru_RU
dc.subject	intramolecular dynamics	ru_RU
dc.subject	vibrational frequencies	ru_RU
dc.subject	rotational barriers	ru_RU
dc.title	Molecular Mobility of Different Forms of Ketoprofen Based on DFT Calculation Data	ru_RU
dc.type	Articles in international journals and collections	ru_RU