M2 is a crucial influenza virus proton channel that facilitates viral infection. One of the common treatments for influenza is to inhibit M2 function. However, these commercially available M2 inhibitors became less effective against new drug-resistance viral strains, such as the H1N1 influenza virus that caused 2009 flu pandemic. Therefore, it became urgent to develop more effective drugs against the new influenza strains. This study focused on identifying potential M2-inhibiting compounds from traditional Chinese medicine (TCM) using a freely accessible TCM database (http://tcm.cmu.edu.tw/) (Chen, 2011). The compounds were analyzed by computer-simulated protein–ligand interactions and then monitored through molecular dynamics (MD) simulation. The MD simulation has identified and conformationally validated five potential M2 inhibitors. Further bio-molecular experiments would be required to validate their bioactivities. In addition, the MD simulation technique provides insights to next generation of drug design.
JOURNAL OF THE CHINESE INSTITUTE OF CHEMICAL ENGINEERS