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In Silico Design: Those Accentuate Assembly of HIV-1 Capsid

Author

Listed:
  • Tamalapakula V
  • Balabadra SK
  • Munnaluri RK
  • Manga V

    (Department of Chemistry, Osmania University, India)

Abstract

Considering the significance of RNA genome in the HIV infection, its release can be forbidden by inhibiting encapsulated Capsid (CA) ‘‘core’’. In this context, design of new molecules that interact with HIV-1 CA assembly was made by conducting 3D-QSAR and Pharmacophore studies on a stockpile of fifty eight molecules. The supramolecular interactions of these inhibitors with the receptors active site amino acids Glu 35, Gly 60, His62, Gln 63, Ala 65, and Val 136 has been characterized using docking studies. The combined five point Pharmacophore hypothesis AHHRR, and 3D-QSAR CoMFA (Comparative molecular field analysis) and CoMSIA (Comparative molecular similarity indices analysis) has shown good statistical partial least square factors. The association of generated 3D-QSAR and PHASE pharmacophore hypothesis has provided structural insights to explore new molecules with enhanced CA assembly activity.

Suggested Citation

  • Tamalapakula V & Balabadra SK & Munnaluri RK & Manga V, 2017. "In Silico Design: Those Accentuate Assembly of HIV-1 Capsid," Novel Approaches in Drug Designing & Development, Juniper Publishers Inc., vol. 2(5), pages 102-111, October.
    • Handle: RePEc:adp:jnapdd:v:2:y:2017:i:5:p:102-111
    DOI: 10.19080/NAPDD.2017.02.555600
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