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Naringenin and quercetin – potential anti-HCV agents for NS2 protease targets
, Thabitha A, , , Rout M.
Published in Informa UK Limited
2016
PMID: 25774442
Volume: 30
   
Issue: 4
Pages: 464 - 468
Abstract
Nonstructural proteins of hepatitis C virus had drawn much attention for the scientific fraternity in drug discovery due to its important role in the disease. 3D structure of the protein was predicted using molecular modelling protocol. Docking studies of 10 medicinal plant compounds and three drugs available in the market (control) with NS2 protease were employed by using rigid docking approach of AutoDock 4.2. Among the molecules tested for docking study, naringenin and quercetin revealed minimum binding energy of - 7.97 and - 7.95 kcal/mol with NS2 protease. All the ligands were docked deeply within the binding pocket region of the protein. The docking study results showed that these compounds are potential inhibitors of the target; and also all these docked compounds have good inhibition constant, vdW+Hbond+desolv energy with best RMSD value. © 2015 © 2015 Taylor & Francis.
About the journal
JournalNatural Product Research
PublisherInforma UK Limited
ISSN1478-6419
Open AccessNo
Authors (3)