Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5040
DC FieldValueLanguage
dc.contributor.authorTafi, Andreaen_us
dc.contributor.authorM., Agamennoneen_us
dc.contributor.authorP., Tortorellaen_us
dc.contributor.authorS., Alcaroen_us
dc.contributor.authorC., Gallinaen_us
dc.contributor.authorBotta, Maurizioen_us
dc.date.accessioned2021-03-30T15:48:35Z-
dc.date.available2021-03-30T15:48:35Z-
dc.date.issued2005-
dc.identifier.issn0223-5234en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12779/5040-
dc.description38662en_US
dc.description.abstractBoronic acids are a very appealing class of serine proteases inhibitors whose rational design suffers, in spite of their therapeutic potential, from the lack of boron-related parameters in force fields commonly used for proteins. We introduced bonded, non-bonded and point charges in the MacroModel/Amber force field, as well as GB/SA solvation parameters, to model boronic acids as tetrahedral adducts formed after protease's serine Ogamma coordination. With the aim to check the implemented force field, flexible docking studies were performed on three crystallographic complexes of beta-lactamases with boronic acids that output the crystallographic conformation of the complexes as the global minimum energy structure. Although the used approach was basic, nevertheless the resultant force field seems to be efficient and suitable for the structure-based design of new boronic inhibitors of beta-lactamases.en_US
dc.language.isoenen_US
dc.relationNoneen_US
dc.relation.ispartofEUROPEAN JOURNAL OF MEDICINAL CHEMISTRYen_US
dc.titleAMBER force field implementation of the boronate function to simulate the inhibition of β-lactamases by alkyl and aryl boronic acids.en_US
dc.typeArticleen_US
dc.identifier.pmid16153747en_US
dc.identifier.scopus2-s2.0-26844545923en_US
dc.identifier.isiWOS:000233184600009en_US
dc.relation.volume40en_US
dc.relation.issue11en_US
dc.description.firstpage1134en_US
dc.description.lastpage1142en_US
dc.description.thirdmissionNot applicableen_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0003-4308-3531-
crisitem.author.orcid0000-0003-0456-6995-
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