Homology modeling, docking, and molecular dynamics reveal HR1039 as a potent inhibitor of 2009 A(H1N1) influenza neuraminidase.

Biophysical chemistry 2009 Dec 6; In press

Wang Y YT, Chan C CH, Su Z ZY, Chen C CL

National Center for High-Performance Computing, Hsin-Shi, Tainan County, Taiwan; The Department of Chemistry, National Sun Yat-Sen University, Kaohsiung 804, Taiwan.

The neuraminidase of the influenza virus is the target of antiviral drugs oseltamivir and zanamivir. Clinical practices have shown that zanamivir and oseltamivir are effective in treating the 2009 A(H1N1) influenza virus. However, drug resistance strains are also emerging. Herein, we report the findings from homology modeling and molecular simulations of 2009 A(H1N1) neuraminidase complexed with zanamivir, oseltamivir, and several herb extracts with potential activities. Our docked oseltamivir and zanamivir results are consistent with previous studies. Based on the same procedure, the docked results of herb extracts HR1039 and HR1040 suggest that they are potential potent inhibitors of neuraminidase. Also, the binding modes of HR1039/HR1040 are different from those of oseltmivir and zanamivir, and may be effective in treating oseltamivir-resistant influenza virus strains.

Keywords: HR1039 influenza neuraminidase