A Novel Approach to Solve Target Mutation-Induced Drug Resistance for HIV-1 Fusion Inhibitors with the Hopfield Neural Network

Overview

The formation of a hairpin core structure by the HIV-1 virus transmembrane glycoprotein gp41 is the critical event that triggers viral fusion to the host cell. Fusion inhibitors such as T20, a derived peptide based on the gp41 C-terminal Heptad Repeat (CHR), can prevent the formation of a hairpin core by binding with the gp41 N-terminal Heptad Repeat (NHR). However, binding potency varies among different inhibitors. Furthermore, a mutation on the gp41 NHR section, especially on the GIV motif, could cause the virus to become resistant to many inhibitors. A fundamental understanding of interactions between NHR and CHR and the changes of interactions due to mutations are critical for designing HIV-1 fusion inhibitors. This project proposes a novel approach to investigating the protein-ligand interaction for the binding of fusion inhibitors to the gp41 NHR using the Hopfield neural network so that the potency strength of inhibitors can be predicted when a gp41 mutation happens.

Competition history

• AJAS 2018 Category not listed

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