Computational investigation of the anti-HIV activity of Chinese medicinal formula Three-Huang Powder.

Interdisciplinary Sciences, Computational Life Sciences
Jack Z HuW M Southerland

Abstract

An essential step in the life cycle of human immunodeficiency virus type 1 (HIV-1) is integration of the double-stranded retroviral DNA into the genome of the host cell. HIV-1 integrase, the enzyme that inserts the vital DNA into the host chromosome, is an attractive and rational target for anti-AIDS drug design because it is essential for HIV replication and there are no known counterparts in the host cell. Inhibitors of this enzyme have the great potential to complement the therapeutic use of HIV protease and reverse transcriptase inhibitors. Natural products have provided a source of new drug candidates for anti-AIDS therapy. Baicalein and baicalin, identified components of a Chinese herbal medicine Scutellaria baicalensis Georgi, have been shown to inhibit infectivity and replication of HIV. They are therefore promising lead compounds for developing new anti-AIDS drugs. To understand how the inhibitors work and therefore design more potent and specific inhibitors, we have used molecular modeling techniques to investigate the binding modes of these inhibitors. The three-dimensional structures of these inhibitors were first built. Then, computational binding studies of these inhibitors, based on the crystal structure of the H...Continue Reading

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Citations

Jun 14, 2012·PLoS Computational Biology·Reed B JacobOwen M McDougal
Jan 25, 2013·International Journal of Molecular Sciences·Yanli MengWeiming Wang
Sep 29, 2020·Phytochemistry Reviews : Proceedings of the Phytochemical Society of Europe·Julia Solnier, Johannes-Paul Fladerer
Sep 23, 2021·Journal of the American College of Nutrition·Alessio AlesciNicola Cicero

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