Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design

Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design

Pandemic (H1N1) influenza poses an imminent threat. Nations have stockpiled inhibitors of the influenza protein neuraminidase in hopes of protecting their citizens, but drug-resistant strains have already emerged, and novel therapeutics are urgently needed. In the current work, the computer program AutoGrow is used to generate novel predicted neuraminidase inhibitors. Given the great flexibilit...

Non-Bisphosphonate Inhibitors of Isoprenoid Biosynthesis Identified via Computer-Aided Drug Design

The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase. Serendipitously, we also found that several predicted farnesyl diphosphate synthase inhibitors were low-micromolar inhibitors of undecaprenyl diphosphate synthase. These results are of in...

Computer-aided drug design approaches in developing anti-cancer inhibitors

Computer Aided Drug Design and Studies of Antiviral Drug against H3N2 Influenza Virus

The worldwide prevalence of H3N2 influenza virus and its increasing resistance to the existing drugs necessitates for the development of an improved/better targeting anti-influenza drug. H3N2 influenza neuraminidase is one of the two membrane-bound proteins belonging to group-2 neuraminidases. It acts as key player involved in viral pathogenicity and hence, is an important target of anti-influe...

Computer Aided Design of Drug Delivery Systems

The drug and pharmaceutical industry is a multi-billion dollar business that spends billions of dollars every year trying to optimize drugs and the way they are delivered to the body. Researchers and drug companies alike are mostly concerned with both the quantity and duration of drug presence in the body. Formulating new technologies and delivery mechanisms is a very cumbersome process that ca...