Targeting Val 216 in Class A β-Lactamases with Tricyclic 6-Methylidene Penems

Targeting Val 216 in Class A β-Lactamases with Tricyclic 6-Methylidene Penems

New interactions of β‐lactamases inhibitors: Using computational methods, tricyclic 6‐methylidene penems 9 a–e were designed based on of their 1,4 dihydrothiazepines rearrangement products as potent and broad spectrum inhibitors of β‐lactamases. Both dihydrothiazepines 23 and 24 were found to form a...

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Veröffentlicht in:ChemMedChem 2008-11, Vol.3 (11), p.1658-1661
Hauptverfasser: Venkatesan, Aranapakam, Agarwal, Atul, Abe, Takao, Ushirogochi, Hideki, Takasaki, Tsuyoshi, Mihira, Ado, Mansour, Tarek S.
Format: Artikel
Sprache:eng
Schlagworte:
6-methylidene penems
Antidepressive Agents, Tricyclic - chemical synthesis
Antidepressive Agents, Tricyclic - chemistry
beta-Lactamases - chemistry
beta-Lactamases - metabolism
Catalytic Domain
Chemistry, Pharmaceutical - methods
Drug Design
Hydrogen - chemistry
Hydrolysis
inhibitors
Inhibitory Concentration 50
Models, Chemical
Models, Molecular
Molecular Conformation
molecular modeling
Software
stacking interactions
Thiazepines - chemistry
Valine - chemistry
β-lactamases
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Zusammenfassung:New interactions of β‐lactamases inhibitors: Using computational methods, tricyclic 6‐methylidene penems 9 a–e were designed based on of their 1,4 dihydrothiazepines rearrangement products as potent and broad spectrum inhibitors of β‐lactamases. Both dihydrothiazepines 23 and 24 were found to form a new interaction with Val 216 in SHV‐1, which was not predicted based on initial docking studies.
ISSN:1860-7179
1860-7187
DOI:10.1002/cmdc.200800167