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Title: Evaluation of antiviral activity of piperazine against Chikungunya virus targeting hydrophobic pocket of alphavirus capsid protein
Authors: Aggarwal M.
Kaur R.
Saha A.
Mudgal R.
Yadav R.
Dash P.K.
Parida M.
Kumar, Pravindra R.Manish
Tomar, Shailly
Published in: Antiviral Research
Abstract: Small heterocyclic molecules such as piperazine are potential pharmacotherapeutic agents and binding of these molecules to the hydrophobic pocket of capsid protein (CP) offers a new perspective for therapeutic intervention. Here, we report the crystal structure of CP from Aura virus (AVCP) in complex with piperazine at 2.2 Å resolution. Piperazine binds to the conserved hydrophobic pocket of CP where dioxane based antivirals bind. Comparative structural studies of the piperazine-bound AVCP structure with the apo, active and dioxane-bound AVCP structures provide insights into the conformational variations in the pocket. Additionally, the molecular docking studies showed that piperazine binds into the hydrophobic pocket of Chikungunya virus CP (CVCP) with more affinity than with AVCP. Furthermore, the antiviral activity of piperazine against Chikungunya virus (CHIKV) was investigated by plaque reduction and immunofluorescence assays. The AVCP-piperazine complex may serve as a lead scaffold for structure-based design of piperazine derivatives as alphaviral inhibitors. The antiviral properties of piperazine provide its usefulness for further investigations towards the development of piperazine based anti-alphaviral drugs. © 2017 Elsevier B.V.
Citation: Antiviral Research(2017), 146(): 102-111
Issue Date: 2017
Publisher: Elsevier B.V.
Keywords: Alphavirus
Antiviral agent
Capsid protein
Crystal structure
Hydrophobic pocket
ISSN: 1663542
Author Scopus IDs: 54411866100
Author Affiliations: Aggarwal, M., Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Kaur, R., Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Saha, A., Division of Virology, Defence Res
Funding Details: This research was supported by the Defence Research and Development Organization, Government of India Project no. ( DRDE/TC/05414/Sub-Proj/DRD-203/01/16 ). M.A. and R.M. thanks Council of Scientific & Industrial Research (CSIR) and R.K. thanks University
Corresponding Author: Tomar, S.; Department of Biotechnology, Indian Institute of Technology RoorkeeIndia; email:
Appears in Collections:Journal Publications [BT]

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