VIRTUAL SCREENING OF NOVEL ANTI-HIV AGENTS, PEPTIDOMIMETICS OF MONOCLONAL ANTIBODY VRC01 EXHIBITING BROAD VIRAL NEUTRALIZATION
Abstract
Based on the analysis of the structural complex between neutralizing antibody VRC01 and the HIV-1 gp120 protein, the virtual screening of chemical compounds able to mimic pharmacophore properties of the immunoglobulin antigen-binding site was carried out. Using the molecular modeling, the complexes of these compounds with gp120 were built and the evaluation of their potential inhibitory activity was performed followed by the calculation of free energy of formation of supramolecular structures. As a result, top-six compounds, which specifically and effectively interact with amino acid residues of gp120 critical for its binding to the primary receptor CD4 of target cell, were selected. In the light of the findings obtained, the identified compounds are considered as promising basic structures for the design of novel anti-HIV drugs with broad viral neutralization.
About the Authors
I. A. KASHYN
Институт биоорганической химии НАН Беларуси, Минск
Belarus
Belarus
A. V. TUZIKOV
Объединенный институт проблем информатики НАН Беларуси, Минск
Belarus
Belarus
A. M. ANDRIANOV
Институт биоорганической химии НАН Беларуси, Минск
Belarus
Belarus
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