Molecular docking and 3D QSAR studies of quinoxaline derivatives as potential influenza NS1A protein inhibitors
Vijay Hariram Masand, Devidas T. Mahajan, Komalsing N. Patil, Nilesh Padole, Taïbi Ben Hadda, Ahmed A. Alafeefy, Saudi Arabia · Journal of computational methods in molecular design · 2011
In present work, we have performed molecular docking and 3D QSAR analysis of quinoxaline derivatives, previously reported as potential influenza NS1A protein inhibitors..The docking analysis reveals that presence of water molecule in side the cavity of receptor play very crucial role. For better outcome, receptor based electrosta tic potential map are also analyzed. The QSAR model is robust, statistically sound and valid ated thoroughly to avoid over fitting and chancy correlations. The three parametric model is with R 2 = 0.874, adj. R 2 = 0.859, pred. R 2 = 0.805, F value = 60.196. The analysis indicates tha t the biologic activity depends upon 3D descriptors. Combined use of different types of 3-D descriptors like WHIM, GATEAWAY and 3D MoRSE afforded valuable QSAR model. The analysis co uld be very useful in designing better influenza NS1A protein inhibitors.