Abstract:
: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.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Czernek J,Brus Jdoi
10.3390/ijms21144907subject
Has Abstractpub_date
2020-07-11 00:00:00issue
14issn
1422-0067pii
ijms21144907journal_volume
21pub_type
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journal_title:International journal of molecular sciences
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更新日期:2020-07-05 00:00:00
abstract::The author wishes to make a change to the published paper [1].[...]. ...
journal_title:International journal of molecular sciences
pub_type: 已发布勘误
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