Mohseni SS, et al. Identification of novel inhibitor against endonuclease subunit of Influenza pH1N1 polymerase: A combined molecular docking, molecular dynamics, MMPBSA, QMMM and ADME studies to combat influenza A viru. Comput Biol Chem. 2018 Aug 23;77:279-290
The influenza H1N1 virus is the causative agent of the flu pandemic in the world. Due to the shortage of effective means of control, it is remained the serious threats to public and avian health. To battle the surge of viral outbreaks, new treatments are crucially needed. The viral RNA polymerase, which is responsible for transcription and replication of the RNA genome, is comprised of subunits PA, PB1 and PB2. PA has endonuclease activity and is a well known target for inhibitor and drug design. In the current study, we employed molecular docking, molecular dynamics (MD), MMPBSA, QMMM and ADME studies to find and propose an inhibitor among 11,873 structures against PA. Our molecular docking, MD, MMPBSA and QMMM studies showed that ZINC15340668 has ideal characteristics as a potent PA inhibitor, and can be used in experimental phase and further development. Also, ADME prediction demonstrated that all physico-chemical parameters are within the acceptable range defined for human use. Molecular mechanism based study revealed that upon inhibitor binding; the flexibility of PA backbone is increased. This observation demonstrates the plasticity of PA active site, and it should be noticed in drug design against PA Influenza A viruses. In the final phase of the study, the efficiency of our proposed hit was tested computationally against mutant drug resistant I38T_PA. Our results exhibited that the hit inhibits the I38T_PA in different manner with high potency.
See Also:
Latest articles in those days:
- Dairy producers´ perceptions of highly pathogenic avian influenza (HPAI) H5N1 and their influence on implementation of biosecurity changes 21 hours ago
- Genetic Characterization of Highly Similar H9N2 Viruses Isolated from Swine and Poultry in China 21 hours ago
- Influenza disease burden investigation and cost-effectiveness analysis based on system dynamics model 1 days ago
- Descriptive analysis of dairy cow imports from the United States into Ontario, Canada between 2009 and 2019: implications for the risk of H5N1 introduction 1 days ago
- Pre-existing cross-subtype serological responses against H5Nx in health care workers 1 days ago
[Go Top] [Close Window]


