Targeted molecular dynamics (TMD) simulations allowed for identifying the chemical/structural features of the nucleotide-competitive HIV-1 inhibitor DAVP-1, which is responsible for the disruption of the T-shape motif between Try183 and Trp229 of the reverse transcriptase (RT). DAVP-1 promoted the opening of a connection "gate" between allosteric and catalytic sites of HIV-1 RT, thus explaining its peculiar mechanism of action and providing useful insights to develop novel nucleotide-competitive RT inhibitors.

Bellucci, L., Angeli, L., Tafi, A., Radi, M., Botta, M. (2013). Unconventional Plasticity of HIV-1 Reverse Transcriptase: How Inhibitors Could Open a Connection "Gate" between Allosteric and Catalytic Sites. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53(12), 3117-3122 [10.1021/ci400414s].

Unconventional Plasticity of HIV-1 Reverse Transcriptase: How Inhibitors Could Open a Connection "Gate" between Allosteric and Catalytic Sites.

Bellucci, Luca;Angeli, Lucilla;Tafi, Andrea;Botta, Maurizio
2013-01-01

Abstract

Targeted molecular dynamics (TMD) simulations allowed for identifying the chemical/structural features of the nucleotide-competitive HIV-1 inhibitor DAVP-1, which is responsible for the disruption of the T-shape motif between Try183 and Trp229 of the reverse transcriptase (RT). DAVP-1 promoted the opening of a connection "gate" between allosteric and catalytic sites of HIV-1 RT, thus explaining its peculiar mechanism of action and providing useful insights to develop novel nucleotide-competitive RT inhibitors.
2013
Bellucci, L., Angeli, L., Tafi, A., Radi, M., Botta, M. (2013). Unconventional Plasticity of HIV-1 Reverse Transcriptase: How Inhibitors Could Open a Connection "Gate" between Allosteric and Catalytic Sites. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53(12), 3117-3122 [10.1021/ci400414s].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/49152
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