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Fullerene Derivatives of Nucleoside HIV Reverse Transcriptase Inhibitors-In Silico Activity Prediction.

ABSTRACT: Here we present new derivatives of nucleoside reverse transcriptase inhibitors with a C20 fullerene. The computational chemistry methods used in this study evaluate affinity of designed compounds towards the HIV-1 reverse transcriptase (RT) binding site and select the most active ones. The best of the designed compounds have superior or similar affinity to RT active site in comparison to most active test compounds, including drugs used in anti-HIV therapy.

SUBMITTER: Dabrowska A

PROVIDER: S-EPMC6214040 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Fullerene Derivatives of Nucleoside HIV Reverse Transcriptase Inhibitors-In Silico Activity Prediction.

Dąbrowska Aleksandra A Pieńko Tomasz T Taciak Przemysław P Wiktorska Katarzyna K Chilmonczyk Zdzisław Z Mazurek Aleksander P AP Stasiulewicz Adam A

International journal of molecular sciences 20181019 10

Here we present new derivatives of nucleoside reverse transcriptase inhibitors with a C<sub>20</sub> fullerene. The computational chemistry methods used in this study evaluate affinity of designed compounds towards the HIV-1 reverse transcriptase (RT) binding site and select the most active ones. The best of the designed compounds have superior or similar affinity to RT active site in comparison to most active test compounds, including drugs used in anti-HIV therapy. ...[more]

PMID: 30347655

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