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Assays for the Identification of Novel Antivirals against Bluetongue Virus
Published on: October 11, 2013
Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques
V Karthick1, Alla P Toropova2, Andrey A Toropov2
1Industrial Biotechnology Division, School of Bio Sciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India tel: +91 9486667687; fax: +91 4162243092.
Abstract:
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.
Insights
Researchers screened DrugBank for new influenza treatments. Memantine emerged as a potential drug candidate against rimantadine-resistant influenza strains, showing promise for future therapies.
Area of Science:
- Virology and Drug Discovery
- Computational Chemistry and Molecular Modeling
Background:
- Influenza virus infections pose a significant global health challenge.
- Rimantadine, an M2 proton channel inhibitor, is a primary treatment, but resistance is emerging due to mutations like S31N.
- Drug resistance necessitates the development of novel antiviral agents.
Purpose of the Study:
- To identify potential drug candidates effective against rimantadine-resistant influenza strains.
- To screen the DrugBank database for novel compounds targeting the mutated M2 proton channel.
- To validate the efficacy and safety of lead compounds using computational methods.
Main Methods:
- Virtual screening of DrugBank using Lipinski's rule of five and drug-likeness properties.
- Molecular docking studies to assess binding affinity against the M2 proton channel.
- Molecular dynamics simulations for lead compound validation and toxicity prediction (LD50) using CORAL software.
Main Results:
- Initial filtering identified several potential drug molecules.
- Molecular docking and dynamics simulations highlighted memantine as a promising candidate.
- Memantine demonstrated favorable drug-likeness properties and potential efficacy against resistant strains.
Conclusions:
- Memantine shows potential as a novel therapeutic agent for rimantadine-resistant influenza.
- Computational approaches are effective for identifying lead compounds against drug-resistant viruses.
- Further experimental validation is warranted to confirm memantine's antiviral activity and safety profile.
