Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Exploring the Molecular Mechanism of Action Between Drug and RNA Polymerase Based on Partially-Resolved Spatial Structures

Author(s): Yajun Sheng, Chen Zhang, Xingye Qiu, Wei Zheng, Jishou Ruan, Yiming Shao.


The RNA polymerase of Influenza A virus (IAV), which is comprised of three units PA, PB1 and PB2, is involved in transcription and replication of the influenza virus. In order to develop effective treatment for IAV, researchers have focused on designing drugs targeting IAV polymerase. Currently, crystal structures of the IAV polymerase PA-PB1, PB1-PB2 complexes and the PA subunit have been obtained by several groups, providing useful information regarding potential binding sites in drug design. However, to gain full understanding of the molecular mechanism of IAV polymerase in viral transcription and replication, thereby aiding drug development, a complete atomistic structure of the RNA polymerase is required. In this paper, we employed computer-aided drug design tools to describe the complete structure of the RNA polymerase and proposed a putative mechanism. We predict that the combination of Vancomycin and Oseltamivir will be an effective drug to universally treat IAVs with no resultant drug resistance if this putative mechanism is true.

Keywords: Combination of drug and drug, drug resistance, non covalent bonds, target pocket, universal drug.

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Article Details

Year: 2013
Page: [547 - 555]
Pages: 9
DOI: 10.2174/15734099113099990025
Price: $58