Hydrogen-bonding Interactions between Apigenin and Ethanol/Water: A Theoretical Study.

ABSTRACT: In this work, hydrogen-bonding interactions between apigenin and water/ethanol were investigated from a theoretical perspective using quantum chemical calculations. Two conformations of apigenin molecule were considered in this work. The following results were found. (1) For apigenin monomer, the molecular structure is non-planar, and all of the hydrogen and oxygen atoms can be hydrogen-bonding sites. (2) Eight and seven optimized geometries are obtained for apigenin (I)-H₂O/CH₃CH₂OH and apigenin (II)-H₂O/CH₃CH₂OH complexes, respectively. In apigenin, excluding the aromatic hydrogen atoms in the phenyl substituent, all other hydrogen atoms and the oxygen atoms form hydrogen-bonds with H₂O and CH₃CH

SUBMITTER: Zheng YZ 

PROVIDER: S-EPMC5048163 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature