Discovery of potential, non-toxic influenza virus inhibitor by computational techniques

V. Karthick, Alla P. Toropova, Andrey A. Toropov, K. Ramanathan

Research output: Contribution to journalArticlepeer-review


Influenza infection continues to be a major problem in many parts of the world. Rimantadine is a first-line drug used to treat the influenza infection by targeting M2 proton channel. However, S31N mutation in M2 proton channel diminishes the efficiency of rimantadine and creates resistance. To address this issue, the present study was aimed to screen the effective lead candidate against drug resistance strain of influenza from DrugBank database. Initially, the lead molecules were filtered using Lipinski rule of five and the drug likeliness property. Subsequently, the data reduction was carried out by employing molecular docking study. Finally, molecular dynamics simulations techniques were performed to validate the lead compound. Most importantly, the -p LD50 of the screened lead molecule was calculated using CORAL software to estimate the Rat oral toxicity. Accordingly, memantine may possibly become a promising lead compound of rimantadine-resistant influenza virus strain.

Original languageEnglish
Pages (from-to)559-565
Number of pages7
JournalMolecular Informatics
Issue number8
Publication statusPublished - 2014


  • Drug resistance
  • Influenza
  • Lipinski rule of five
  • Molecular dynamics simulations
  • Rimantadine

ASJC Scopus subject areas

  • Organic Chemistry
  • Computer Science Applications
  • Drug Discovery
  • Molecular Medicine
  • Structural Biology


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