Volume 3 Issue 1
Research Article: In silico Modeling and Drug Interaction Analysis of Molecular Structure of Ecto-Domain of E1 Glycoprotein of HCV
Rohan J Meshram1, Anand M Dangre2 and Rajesh N Gacche2*
Over 2% world population has been estimated to be infected with Hepatitis C Virus (HCV) and it has been identified as a global threat for human health. In the current state of the art, there are some anti-HCV drugs which functions as inhibitors for viral RNA synthesis, however these drugs are associated with side effects which adversely affect the metabolic and physiological functions of the body. The envelope glycoprotein complex E1-E2 has been proposed to be essential for HCV entry into host cell. The efforts of developing vaccines against HCV are evolving; however there is no effective vaccine available for the management of HCV infection. As a part of developing candidate epitope vaccines against HCV, computational structural model of E2 glycoprotein ecto-domain has been proposed previously, but no advances were reported till date in case of E1 glycoprotein. In the present study we have attempted the modeling of E1 glycoprotein using Ab initio approach and deduced the structure using the de novo Rosetta fragment insertion method on ROBETTA Server. The models generated were evaluated using Procheck, WhatCheck/WhatIf. The promising model was used for docking studies using AutoDock, Docking server and SwissDock tools. Among the two selected anti-HCV drugs, Ribavirin (RBV) and Sofosbuvir (SFB), the docking studies revealed that RBV binding potential were lower than SFB, which infers that the RBV-glycoprotein E1 binding is comparatively stable than SFB. Moreover, the overall intermolecular energy with RBV binding was greater than SFB bound intermolecular energy. The results of the present studies may find applications in development of epitope vaccine targeting E1 ecto-domain glycoprotein of HCV.
Keywords: Hepatitis C virus; HCV infection; HCV glycoprotein; Molecular modeling; Molecular docking
Cite this Article: Meshram RJ, Dangre AM, Gacche RN. In silico Modeling and Drug Interaction Analysis of Molecular Structure of Ecto-Domain of E1 Glycoprotein of HCV. Int J Proteom Bioinform. 2018;3(1): 001-006.
Published: 04 June 2018
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