NATURE’S RESPONSE TO INFLUENZA: A HIGH THROUGHPUT SCREENING STRATEGY OF AYURVEDIC MEDICINAL PHYTOCHEMICALS

Inhibition of viral coating protein is an established therapeutic strategy for the treatment of many influenza treatment regimes. Although resistance to such inhibitors is common phenomena in different influenza treatment, such resistance can be averted by targeting coating proteins with phytochemicals. Swine Flu neuraminidase protein (H1N1) has been currently focused target for influenza inhibitor research. We used computational high throughput screening approach to identify novel phytochemical inhibitors from phytochemical knowledgebase. Our computational method used in this study is an integration of qualitative models obtained from consensus hydrated virtual screening protocols for H1N1 Neuraminidase 1 (N1) to identify the novel phytochemical inhibitors. Using the available N1 crystal structures in protein databank flexibility and hydration states were analyzed and validated. The three representative crystal structures with open and closed conformations with highly conserved waters were used to screened the phytochemical database and identified novel inhibitors, among them a first in class alkaloids inhibitor that have shown better affinity against neuraminidase protein over marketed drugs. Our studies suggest that this computational screening approach may be broadly applicable for identifying inhibitors with potential for treating H1N1