Qsar study on M2 channel drug candidate

Abstract

The fact that M2 proton channel – a protein plays an important role in Influenza viruses replication, has shown resistant to its inhibitors Rimantadine and Amantadine, makes the whole world trying to find replacements. In 2009, a group of scientists in China constructed a fragment-based quantitative structure activity relationship (FB-QSAR) models from 34 adamantane-based M2 channel inhibitors, provided useful insights with the drug-resistant problems and effective design information for new drug molecules. Inspired by the work, this project developed 3D-QSAR models generated by Comparative Molecular Similarity Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) in order to predict the activity of untested adamantane-based M2 channel inhibitors. Keywords: M2 channel Adamantane QSAR, CoMFA, CoMSIA