Journal: Drug Invention Today

Article Id: JPRS-P col-00003051
Title: Virtual screening approaches towards the discovery of multi-target drug for Zika virus
Category: Pharmaceutics
Section: Research Article
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    Background: Zika virus is a mosquito transmitted viral infection that has posed a global health emergency due to the complications associated with it. Objective: The current study aims to propose Naphthalenesulfonic acid derivatives as inhibitors to Zika viral proteins (NS5 Methyltransferase, NS3 Helicase and NS2B-NS3 Protease). Materials and Methods: Pharmacophore models were developed in which the best hypothesis generated correlation coefficient R2 =0.9733 and then virtual screening was performed. Prediction models were developed based on the parameters like docking score, binding free energy, eMBRAcE solvation model, ADME properties and molecular descriptors to develop QSAR models. Validation was done to establish the predictiveness of the models. Finally, a combined consensus model was built, it is observed that the correlation coefficient (R2 ) for test set is 0.87 and for the training set is 0.83. Conclusion: The significant R2 and q2 values between pIC50 and Predicted pIC50 and the low values of RMSE shows good statistical fit based on the above approach these prediction models are an efficient tool for generating potent and specific inhibitors for Zika virus.

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    Author(s) Name:

    Nixon Mendez, Md. Afroz Alam*

    Affiliation(s) Name:

    Department of Biotechnology, Karunya Institute of Technology and Sciences, Karunya Nagar, Coimbatore, Tamil Nadu, India

    *Corresponding author: Md. Afroz Alam, Department of Biotechnology, Karunya Institute of Technology and Sciences, Karunya Nagar, Coimbatore - 641 114, Tamil Nadu, India

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    Author:

    Nixon Mendez, Md. Afroz Alam*

    Title:Virtual screening approaches towards the discovery of multi-target drug for Zika virus
    Journal:Drug Invention Today
    Vol(issue):12 (January)
    Year:2019
    Page No: (13-24)
  • Experimental Methods Keywords

    Methodology:Virtual screening approaches,QSAR models,Zika virus
    Research Materials:Multi-target drug

Keywords

Absorption; distribution; metabolism and excretion Binding free energy Docking eMBRAcE Pharmacophore Prediction models

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