NDLI: Identification of Potential Inhibitors of H5N1 Influenza A Virus Neuraminidase by Ligand-Based Virtual Screening Approach

Content Provider	Springer Nature Link
Author	Karthick, V. Ramanathan, K. Shanthi, V. Rajasekaran, R.
Copyright Year	2013
Abstract	The neuraminidase (NA) of the influenza virus is the target of antiviral drug, oseltamivir. Recently, cases were reported that influenza virus becoming resistant to oseltamivir, necessitating the development of new long-acting antiviral compounds. In this report, a novel class of lead molecule with potential NA inhibitory activity was identified using a combination of virtual screening (VS), molecular docking, and molecular dynamic approach. The PubChem database was used to perform the VS analysis by employing oseltamivir as query. Subsequently, the data reduction was carried out by employing molecular docking study. Furthermore, the screened lead molecules were analyzed with respect to the Lipinski rule of five, drug-likeness, toxicity profiles, and other physico-chemical properties of drugs by suitable software program. Final screening was carried out by normal mode analysis and molecular dynamic simulation approach. The result indicates that CID 25145634, deuterium-enriched oseltamivir, become a promising lead compound and be effective in treating oseltamivir sensitive as well as resistant influenza virus strains.
Starting Page	657
Ending Page	669
Page Count	13
File Format	PDF
ISSN	10859195
Journal	Cell Biochemistry and Biophysics
Volume Number	66
Issue Number	3
e-ISSN	15590283
Language	English
Publisher	Springer US
Publisher Date	2013-01-10
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Neuraminidase Oseltamivir-resistance Virtual screening Molecular docking Molecular dynamic simulation Biochemistry Pharmacology/Toxicology Biotechnology Cell Biology Biophysics and Biological Physics
Content Type	Text
Resource Type	Article
Subject	Cell Biology Medicine Biochemistry Biophysics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Insight into the Oseltamivir Resistance R292K Mutation in H5N1 Influenza Virus: A Molecular Docking and Molecular Dynamics Approach

Computational investigation of oseltamivir resistance in influenza A (H5N1) virus

Virtual screening for oseltamivir-resistant a (H5N1) influenza neuraminidase from traditional Chinese medicine database: a combined molecular docking with molecular dynamics approach

Docking study on chlorogenic acid as a potential H5N1 influenza A virus neuraminidase inhibitor

Identification of neuraminidase inhibitors by structure-based screening: promising new leads for influenza

Exploring the Cause of Oseltamivir Resistance Against Mutant H274Y Neuraminidase by Molecular Simulation Approach

Computational studies of H5N1 influenza virus resistance to oseltamivir

Neuraminidase inhibitors sensitivity in Cambodian H5N1 and H1N1 pandemic influenza viruses

Molecular docking, molecular dynamics simulation, and QSAR model on potent thiazolidine-4-carboxylic acid inhibitors of influenza neuraminidase

Identification of Potential Inhibitors of H5N1 Influenza A Virus Neuraminidase by Ligand-Based Virtual Screening Approach

Similar Documents

Insight into the Oseltamivir Resistance R292K Mutation in H5N1 Influenza Virus: A Molecular Docking and Molecular Dynamics Approach

Computational investigation of oseltamivir resistance in influenza A (H5N1) virus

Virtual screening for oseltamivir-resistant a (H5N1) influenza neuraminidase from traditional Chinese medicine database: a combined molecular docking with molecular dynamics approach

Docking study on chlorogenic acid as a potential H5N1 influenza A virus neuraminidase inhibitor

Identification of neuraminidase inhibitors by structure-based screening: promising new leads for influenza

Exploring the Cause of Oseltamivir Resistance Against Mutant H274Y Neuraminidase by Molecular Simulation Approach

Computational studies of H5N1 influenza virus resistance to oseltamivir

Neuraminidase inhibitors sensitivity in Cambodian H5N1 and H1N1 pandemic influenza viruses

Molecular docking, molecular dynamics simulation, and QSAR model on potent thiazolidine-4-carboxylic acid inhibitors of influenza neuraminidase

Identification of Potential Inhibitors of H5N1 Influenza A Virus Neuraminidase by Ligand-Based Virtual Screening Approach