Identifying active molecules from Chinese her medicine with in silico and in vitro approaches

International Conference and Exhibition on Molecular Medicine and Diagnostics

August 24-26, 2015 London, UK

Jun Xu

Posters-Accepted Abstracts: J Mol Genet Med

Abstract :

With the super computing support from TH-2, we have developed in silico tool kits to virtually screen Chinese herbs against
specific diseases, and identify the active molecules and their targets. The in silico study results then guide us to design our
in vitro experiments for bioassays and elucidating mechanisms of actions. Employing this protocol, we discovered Saururaceae
as the Epstein–Barr virus (EBV) inhibitor, and identified active molecules from Buzhong yiqi tang (Chinese compound herbal
medicine) for myasthenia gravis. Phytochemistry and chemoinformatics studies revealed the active compounds were lignans and
their target was topoisomerase 2 (Topo II) for the EBV inhibitors. With virtual and biological screening experiments, we revealed
that the active compounds of Buzhong yiqi tang were 2-phenyl-benzo heteropentacyclic mimics, which led to the discovery of new
acetylcholinesterase inhibitors. These methods pave new road for phenotypic and target based drug innovations.