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Methyl Group Dynamics and Conformational Flexibility in Methacetin Revealed by Neutron Spectroscopy Научная публикация

Журнал Journal of Molecular Structure
ISSN: 0022-2860
Вых. Данные Год: 2026, Номер статьи : 145589, Страниц : DOI: 10.1016/j.molstruc.2026.145589
Ключевые слова Methacetin; Acetamide group; Hydrogen bond; Methyl group dynamics; Conformational flexibility; Neutron spectroscopy; Density functional theory; Pharmaceutical compounds
Авторы Pereira Jose E.M. 1 , Boldyreva Elena 2 , Zakharov Boris A. 2 , Mitsutake Hery 3 , Rudić Svemir 4 , Koza Michael M. 5 , Seydel Tilo 5 , Eckert Juergen 6 , Bordallo Heloisa N. 3
Организации
1 ESS Bilbao, Technological Park, Building 201, Zamudio 48170, Spain
2 Novosibirsk State University, Pirogova Str. 2, 630090 Novosibirsk, Russia
3 Niels Bohr Institute, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark
4 ISIS Facility, STFC, Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK
5 Institut Laue-Langevin, BP 156 - 38042 Grenoble, Cedex 9 – France
6 Department of Chemistry and Biochemistry, Texas Tech, Lubbock, Texas 79409-1061, United States

Реферат: The dynamics of functional groups within drug molecules influences their medicinal or toxicological effects, with methyl groups‟ conformational changes affecting binding to active sites. Here, we combine inelastic neutron scattering spectroscopy with density functional theory to investigate molecular dynamics and conformational flexibility of methacetin (C9H11NO2), a member of the acetamide family that includes paracetamol (C8H9NO2) and phenacetin (C10H13NO2). Our results reveal that subtle variations in its crystal packing and hydrogen bonding lead to multiple conformations, with methyl group reorientations contributing significantly to the molecule‟s dynamics. This study stresses the importance of integrating experimental and computational methods to understand the structural dynamics of pharmaceutical compounds and their implications for drug design.
Библиографическая ссылка: Pereira J.E.M. , Boldyreva E. , Zakharov B.A. , Mitsutake H. , Rudić S. , Koza M.M. , Seydel T. , Eckert J. , Bordallo H.N.
Methyl Group Dynamics and Conformational Flexibility in Methacetin Revealed by Neutron Spectroscopy
Journal of Molecular Structure. 2026. 145589 . DOI: 10.1016/j.molstruc.2026.145589 OpenAlex
Даты:
Поступила в редакцию: 16 дек. 2025 г.
Принята к публикации: 4 февр. 2026 г.
Идентификаторы БД:
≡ OpenAlex: W7127947540
Цитирование в БД:
≡ OpenAlex 0 Сбор данных от 15.02.2026
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