In-Silico screening of Pleconaril and its novel substituted derivatives with Neuraminidase of H1N1 Influenza strain.

BMC Research Notes
Syed Hussain Basha, R Nalini Prasad

Abstract

Neuraminidase (NA) is a prominent surface antigen of Influenza viruses, which helps in release of viruses from the host cells after replication. Anti influenza drugs such as Oseltamivir target a highly conserved active site of NA, which comprises of 8 functional residues (R118, D151, R152, R224, E276, R292, R371 and Y406) to restrict viral release from host cells, thus inhibiting its ability to cleave sialic acid residues on the cell membrane. Reports on the emergence of Oseltamivir resistant strains of H1N1 Influenza virus necessitated a search for alternative drug candidates. Pleconaril is a novel antiviral drug being developed by Schering-Plough to treat Picornaviridae infections, and is in its late clinical trials stage. Since, Pleconaril was designed to bind the highly conserved hydrophobic binding site on VP1 protein of Picorna viruses, the ability of Pleconaril and its novel substituted derivatives to bind highly conserved hydrophobic active site of H1N1 Neuraminidase, targeting which oseltamivir has been designed was investigated. 310 novel substituted variants of Pleconaril were designed using Chemsketch software and docked into the highly conserved active site of NA using arguslab software. 198 out of 310 Pleconaril v...Continue Reading

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Citations

Apr 17, 2013·BMC Complementary and Alternative Medicine·Syed Hussain BashaNalini Prasad Raminni
Feb 2, 2013·Expert Opinion on Therapeutic Patents·Supakarn Chamni, Wanchai De-Eknamkul
Mar 11, 2020·Cold Spring Harbor Perspectives in Medicine·Larisa Gubareva, Teena Mohan

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Methods Mentioned

BETA
X-Ray

Software Mentioned

Arguslab
UFF
Accelrys ® Discovery Studio
Pleconaril
ACDLABS ChemSketch

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