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Cyclic HIV-1 protea...
Cyclic HIV-1 protease inhibitors derived from mannitol : synthesis, inhibitory potencies, and computational predictions of binding affinities
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- Hultén, Johan (author)
- Uppsala universitet,Avdelningen för organisk farmaceutisk kemi
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- Bonham, Nicholas M (author)
- Uppsala universitet,Avdelningen för organisk farmaceutisk kemi
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- Nillroth, Ulrika (author)
- Uppsala universitet,Institutionen för naturvetenskaplig biokemi
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- Hansson, Tomas (author)
- Uppsala universitet,Strukturell molekylärbiologi
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Zuccarello, Guido (author)
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Bouzide, Abderrahim (author)
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- Åqvist, Johan (author)
- Uppsala universitet,Strukturell molekylärbiologi
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Classon, Björn (author)
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- Danielson, U Helena (author)
- Uppsala universitet,Institutionen för naturvetenskaplig biokemi
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- Karlén, Anders (author)
- Uppsala universitet,Avdelningen för organisk farmaceutisk kemi
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Kvarnström, Ingemar (author)
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Samuelsson, Bertil (author)
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- Hallberg, Anders (author)
- Uppsala universitet,Avdelningen för organisk farmaceutisk kemi
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(creator_code:org_t)
- 1997-03-14
- 1997
- English.
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In: Journal of Medicinal Chemistry. - : American Chemical Society (ACS). - 0022-2623 .- 1520-4804. ; 40:6, s. 885-897
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Ten C-2-symmetric cyclic urea and sulfamide derivatives have been synthesized from L-mannonic gamma-lactone and D-mannitol. The results of experimental measurement of their inhibitory potencies against HIV-1 protease were compared to calculated free energies of binding derived from molecular dynamics (MD) simulations. The compounds were selected, firstly, to enable elucidation of the role of stereochemistry for binding affinity (1a-d) and, secondly, to allow evaluation of the effects of variation in the link to the P1 and P1' phenyl groups on affinity (la and 2-5). Thirdly, compounds with hydrogen bond-accepting or -donating groups attached to the phenyl groups in the P2 and P2' side chains (6 and 7) were selected. Binding free energies were estimated by a linear response method, whose predictive power for estimating binding affinities from MD simulations was demonstrated.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Farmaceutiska vetenskaper (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Pharmaceutical Sciences (hsv//eng)
Keyword
- PHARMACY
- FARMACI
- NATURAL SCIENCES
- NATURVETENSKAP
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Hultén, Johan
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Bonham, Nicholas ...
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Nillroth, Ulrika
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Hansson, Tomas
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Zuccarello, Guid ...
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Bouzide, Abderra ...
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show more...
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Åqvist, Johan
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Classon, Björn
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Danielson, U Hel ...
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Karlén, Anders
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Kvarnström, Inge ...
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Samuelsson, Bert ...
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Hallberg, Anders
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show less...
- About the subject
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- MEDICAL AND HEALTH SCIENCES
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MEDICAL AND HEAL ...
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and Basic Medicine
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and Pharmaceutical S ...
- Articles in the publication
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Journal of Medic ...
- By the university
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Uppsala University