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Exploring the Lead Compounds for Zika Virus NS2B-NS3 Protein: an e-Pharmacophore-Based Approach.

K Rohini1, Pratika Agarwal1, B Preethi1

  • 1Department of Biotechnology, School of Bio Sciences and Technology, Vellore Institute of Technology, Vellore, Tamilnadu, 632014, India.

Applied Biochemistry and Biotechnology
|June 19, 2018
PubMed
Summary

Researchers identified a potential Zika virus drug candidate, BAS 19192837, targeting the NS2B-NS3 protein. This computational study offers hope for new Zika virus therapeutics against the ongoing global health emergency.

Keywords:
ASINEX databaseEnrichment analysisMolecular simulationPrime MM-GBSAVirtual screeningZika virus

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Area of Science:

  • Computational drug discovery
  • Virology
  • Medicinal chemistry

Background:

  • Zika virus (ZIKV) poses a global health emergency due to its rapid spread and association with severe neurological defects.
  • Current therapeutic options for Zika virus infection are limited, necessitating the development of novel antiviral strategies.
  • The NS2B-NS3 protein complex is a validated target for developing Zika virus therapeutics.

Purpose of the Study:

  • To identify potent inhibitors of the Zika virus NS2B-NS3 protein using an e-pharmacophore-based drug design approach.
  • To virtually screen a large chemical database for potential drug candidates.
  • To evaluate the binding affinity, pharmacokinetic properties, and stability of identified hit compounds.

Main Methods:

  • Generation of a 3D e-pharmacophore model (ADDRR) using Schrödinger Suite.
  • High-throughput virtual screening of the ASINEX database (467,802 molecules).
  • Molecular docking, binding free energy calculations (Prime MM-GBSA), ADME property prediction (Qikprop), and molecular dynamics simulations.

Main Results:

  • A pharmacophore model (ADDRR) was developed and validated.
  • Virtual screening identified several hit molecules.
  • Compound BAS 19192837 showed promising binding free energy and stability, suggesting it as a potential inhibitor of the NS2B-NS3 protein.

Conclusions:

  • Compound BAS 19192837 is a potential candidate for Zika virus therapeutic development.
  • The study highlights the efficacy of e-pharmacophore modeling and virtual screening in drug discovery.
  • Further experimental validation is warranted to confirm the therapeutic potential of BAS 19192837 against Zika virus.