Computer-Based Technologies for Virtual Screening and Analysis of Chemical Compounds Promising for Anti-HIV-1 Drug Design

Conference paper
First Online:
Part of the Communications in Computer and Information Science book series (CCIS, volume 673)

Abstract

Computer-based technologies for in silico drug development comprising virtual screening, high-throughput docking, molecular dynamics simulations, and binding free energy calculations are presented. The efficiency of these technologies is demonstrated by the identification of novel potential anti-HIV-1 agents able to mimic pharmacophoric properties of potent and broad neutralizing antibodies 10e8, VRC01, and 3074 that target three different functionally conserved regions of the viral envelope proteins.

Keywords

Virtual screening Molecular docking Molecular dynamics Binding free energy calculations HIV-1 entry inhibitors Broadly neutralizing antibodies 
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Notes

Acknowledgements

This study was supported by a grant from the Belarusian Foundation for Basic Research (project X15-022).

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Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  • A. M. Andrianov
    • 1
  • I. A. Kashyn
    • 1
    • 2
  • A. V. Tuzikov
    • 2
  1. 1.Institute of Bioorganic Chemistry NASBMinskBelarus
  2. 2.United Institute of Informatics Problems NASBMinskBelarus

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