P1 and P1' para-fluoro phenyl groups show enhanced binding and favorable predicted pharmacological properties: structure-based virtual screening of extended lopinavir analogs against multi-drug resistant HIV-1 protease

Crystal structure of multidrug-resistant (MDR) clinical isolate 769, human immunodeficiency virus type-1 (HIV-1) protease in complex with lopinavir (LPV) (PDB ID: 1RV7) showed altered binding orientation of LPV in the expanded active site cavity, causing loss of contacts and decrease in potency. In...

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Publicado en:J Mol Graph Model
Main Authors: Yedidi, Ravikiran S., Liu, Zhigang, Kovari, Iulia A., Woster, Patrick M., Kovari, Ladislau C.
Formato: Artigo
Idioma:Inglês
Publicado: 2013
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4520429/
https://ncbi.nlm.nih.gov/pubmed/24291501
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmgm.2013.10.010
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