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Naringenin and quercetin – potential anti-HCV agents for NS2 protease targets
- Sajitha Lulu, S, Thabitha, A, Vino, S, Mohana Priya, A, Rout, Madhusmita
- Natural product research 2016 v.30 no.4 pp. 464-468
- Hepatitis C virus, drugs, energy, ligands, markets, medicinal plants, models, naringenin, protein structure, proteinases, quercetin, viral nonstructural proteins
- 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.