title: Naringenin and quercetin--potential anti-HCV agents for NS2 protease targets.
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.
authors.affiliation: a Bioinformatics Division, School of Bio Sciences and Technology, VIT University , Vellore 632014 , Tamil Nadu , India.
authors.forename: S Sajitha
authors.initials: SS
authors.lastname: Lulu
authors.affiliation: a Bioinformatics Division, School of Bio Sciences and Technology, VIT University , Vellore 632014 , Tamil Nadu , India.
authors.forename: A
authors.initials: A
authors.lastname: Thabitha
authors.affiliation: b Medical Biotechnology Division, School of Bio Sciences and Technology, VIT University , Vellore 632014 , Tamil Nadu , India.
authors.forename: S
authors.initials: S
authors.lastname: Vino
authors.affiliation: a Bioinformatics Division, School of Bio Sciences and Technology, VIT University , Vellore 632014 , Tamil Nadu , India.
authors.forename: A Mohana
authors.initials: AM
authors.lastname: Priya
authors.affiliation: a Bioinformatics Division, School of Bio Sciences and Technology, VIT University , Vellore 632014 , Tamil Nadu , India.
authors.forename: Madhusmita
authors.initials: M
authors.lastname: Rout
mesh_terms: D000998:Antiviral Agents / Q000494:pharmacology*; D044950:Flavanones / Q000494:pharmacology*; D016174:Hepacivirus / Q000187:drug effects* / Q000201:enzymology; D008024:Ligands; D062105:Molecular Docking Simulation; D011794:Quercetin / Q000494:pharmacology*; D017361:Viral Nonstructural Proteins / Q000737:chemistry*
chemical_list: D000998:Antiviral Agents; D044950:Flavanones; D008024:Ligands; C097010:NS2 protein, Hepatitis C virus; D017361:Viral Nonstructural Proteins; D011794:Quercetin; C005273:naringenin
keywords: cirrhosis; hepatocellular; phytocompounds; naringenin; quercetin