Theoretical Investigations of Intra‐ and Inter‐ Interactions of Wogonin and Wogonoside

ABSTRACT Wogonin and wogonoside are derived from the traditional Chinese medicine Scutellaria baicalensis. Due to their various biological activities, the research on their various properties has simulated great interest. In this work, we systematically and theoretically studied the intra‐ and inter‐ interactions of wogonin and wogonoside. For intra‐ interactions, their details were exhibited with the help of IRI, BO, and LOL‐π. To predict inter‐interactions, the results of ESP, van der Waals potential, and hydrogen and hydrophobic interactions were shown. Our meaningful research results will provide theoretical guidance for more efficient utilization of wogonin and wogonoside for corresponding studies, and will help confirm the structure–activity relationship, an essential topic nowadays, of these two molecules.