Naringenin and quercetin--potential anti-HCV agents for NS2 protease targets

Natural Product Research
S Sajitha LuluMadhusmita Rout

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.

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Citations

Oct 28, 2016·Cell Stress & Chaperones·Mouna MaatoukLeila Chekir-Ghedira
Apr 6, 2018·International Journal of Molecular Sciences·Arnaud GaudryChaker El-Kalamouni
Jun 21, 2017·Natural Product Research·Dinara SatmbekovaSamir A Ross
Feb 15, 2018·Virology Journal·Ana Carolina Gomes JardimMark Harris
Mar 12, 2019·Current Protein & Peptide Science·Alex F M MonteiroLuciana Scotti
Feb 6, 2017·Scientific Reports·Sandra FrabasileJuliano Bordignon
May 2, 2018·World Journal of Gastroenterology : WJG·Erika Hernández-Aquino, Pablo Muriel
Apr 24, 2020·Journal of Biomolecular Structure & Dynamics·Nasir AhmadKhalid Khan
Oct 3, 2018·Archives of Physiology and Biochemistry·Walid Hamdy El-Tantawy, Abeer Temraz
Jul 9, 2021·Journal of Food Biochemistry·Veerasamy Pushparaj SanthiMuniappan Ayyanar
Oct 29, 2021·Phytotherapy Research : PTR·Amalia Di PetrilloMassimo C Fantini
Apr 24, 2018·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Benli JiaYong Wang

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Software Mentioned

Discovery Studio
PROCHECK
AUTOGRID
GROMACS
AutoDock
ERRAT
Tasser

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