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Polymorphic forms of valinomycin investigated by NMR crystallography
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SYSNO ASEP 0525568 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Polymorphic forms of valinomycin investigated by NMR crystallography Author(s) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDArticle number 4907 Source Title International Journal of Molecular Sciences. - : MDPI
Roč. 21, č. 14 (2020), s. 1-13Number of pages 13 s. Language eng - English Country CH - Switzerland Keywords valinomycin ; antiviral ; 2019-nCoV Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects LTAUSA18011 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure CESNET II - 90042 - CESNET - zájmové sdružení právnických osob
CERIT-SC - 90085 - Masarykova univerzitaMethod of publishing Open access Institutional support UMCH-V - RVO:61389013 UT WOS 000557163100001 EID SCOPUS 85087808544 DOI 10.3390/ijms21144907 Annotation A dodecadepsipeptide valinomycin (VLM) has been most recently reported to be a potential anti-coronavirus drug that could be efficiently produced on a large scale. It is thus of importance to study solid-phase forms of VLM in order to be able to ensure its polymorphic purity in drug formulations. The previously available solid-state NMR (SSNMR) data are combined with the plane-wave DFT computations in the NMR crystallography framework. Structural/spectroscopical predictions (the PBE functional/GIPAW method) are obtained to characterize four polymorphs of VLM. Interactions which confer a conformational stability to VLM molecules in these crystalline forms are described in detail. The way how various structural factors affect the values of SSNMR parameters is thoroughly analyzed, and several SSNMR markers of the respective VLM polymorphs are identified. The markers are connected to hydrogen bonding effects upon the corresponding (13C/15N/1H) isotropic chemical shifts of (CO, Namid, Hamid, Hα) VLM backbone nuclei. These results are expected to be crucial for polymorph control of VLM and in probing its interactions in dosage forms. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2021 Electronic address https://www.mdpi.com/1422-0067/21/14/4907
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