Affiliation:
1. School of Artificial Intelligence and Information Technology, Nanjing University of Chinese Medicine, Nanjing 210023,
China
Abstract
Abstract:
The electron properties of baicalein-family are of great importance in influencing its properties
and corresponding bioactivities. In this work, we conducted comprehensive quantum chemistry
calculations on pristine baicalein, and its two hydroxyl-substituted derivatives where the hydroxylsubstitution
respectively occur at A and C rings. By contrasting with each other, the effects of the
hydroxyl-substitution on the electron properties were studied from the aspects of the density of states,
molecular orbital, electronic excitation, electrostatic potential, and electron delocalization. According
to our computation, the hydroxyl-substitution results in variations in geometry and the consequent
electron properties among the discussed molecules. Certainly, this research can contribute to the development
of the research on the electron involved properties and the structure-property-activity relationship
for the baicalein-family.
Funder
China Scholarship Council
Natural Science Foundation of the Jiangsu Higher Education Institutions of China
Publisher
Bentham Science Publishers Ltd.