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Article

Importance of polar solvation and configurational entropy for design of antiretroviral drugs targeting HIV-1 protease.

The journal of physical chemistry. B - 16 May 2013

Kar Parimal, Lipowsky Reinhard, Knecht Volker

Abstract excerpt

Both KNI-10033 and KNI-10075 are high affinity preclinical HIV-1 protease (PR) inhibitors with affinities in the picomolar range. In this work, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method has been used to investigate the potency of these two HIV-1 PR inhibitors against the wild-type and mutated proteases assuming that potency correlates with the affinity of the drugs for the target...

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Identifiers

PMID: 23614718
DOI: 10.1021/jp3085292

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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