Crystal structure and characterization of monascin from the extracts of Monascus purpureus-fermented rice.
Acta Crystallogr C Struct Chem
; 80(Pt 8): 425-433, 2024 08 01.
Article
em En
| MEDLINE
| ID: mdl-39028308
ABSTRACT
We present a novel solid form of monascin, an azaphilonoid derivative extracted from Monascus purpureus-fermented rice. The crystal structure, C21H26O5, was characterized by single-crystal X-ray diffraction and belongs to the orthorhombic space group P212121. To gain insight into the electronic properties of the short contacts in the crystalline state of monascin, we utilized the Experimental Library of Multipolar Atom Model 2 (ELMAM2) database to transfer the electron density of monascin in its crystalline state. Hirshfeld surface analysis, fingerprint analysis, electronic properties and energetic characterization reveal that intermolecular C-H...O hydrogen bonds play a crucial role in the noncovalent bonding interactions by connecting molecules into two- and three-dimensional networks. The molecular electrostatic potential (MEP) map of the monascin molecule demonstrates that negatively charged regions located at four O atoms are favoured binding sites for more positively charged amino acid residues during molecular recognition. In addition, powder X-ray diffraction confirms that no transformation occurs during the crystallization of monascin.
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Base de dados:
MEDLINE
Assunto principal:
Oryza
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Monascus
/
Ligação de Hidrogênio
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article