Targeting HIV-1 Through Molecular Modeling and Docking Studies of CXCR4: Leads for Therapeutic Development

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Abstract

The chemokine receptor CXCR4 is the receptor for several chemokines and major co-receptor for X4 human immunodeficiency virus type-1 strains entry into cell. A three-dimensional model of human CXCR4 was developed by homology modeling using the high-resolution bovine rhodopsin structure as template. Interactions between CXCR4 and flavonoids were investigated using in silico docking studies. The results underscore the potential of these compounds that they may become important new antiviral drugs to combat AIDS. It is worth mentioning also that apart from these existing flavonoids, there are many new compounds that may also be useful as topical agents to inactivate virus, or may act as adjuvants with other antiviral drugs.

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