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dc.creatorTintori, Cristina
dc.creatorManetti, Fabrizio
dc.creatorVeljković, Nevena V.
dc.creatorPerović, Vladimir R.
dc.creatorVercammen, Jo
dc.creatorHayes, Sean
dc.creatorMassa, Silvio
dc.creatorWitvrouw, Myriam
dc.creatorDebyser, Zeger
dc.creatorVeljković, Veljko
dc.creatorBotta, Maurizio
dc.date.accessioned2018-03-01T20:06:51Z
dc.date.available2018-03-01T20:06:51Z
dc.date.issued2007
dc.identifier.issn1549-9596
dc.identifier.urihttps://vinar.vin.bg.ac.rs/handle/123456789/3226
dc.description.abstractHIV-1 integrase (IN) is an essential enzyme for viral replication and represents an intriguing target for the development of new drugs. Although a large number of compounds have been reported to inhibit IN in biochemical assays, no drug active against this enzyme has been approved by the FDA so far. In this study, we report, for the first time, the use of the electron-ion interaction potential (EIIP) technique in combination with molecular modeling approaches for the identification of new IN inhibitors. An innovative virtual screening approach, based on the determination of both short- and long-range interactions between interacting molecules, was employed with the aim of identifying molecules able to inhibit the binding of IN to viral DNA. Moreover, results from a database screening on the commercial Asinex Gold Collection led to the selection of several compounds. One of them showed a significant inhibitory potency toward IN in the overall integration assay. Biological investigations also showed, in agreement with modeling studies, that these compounds prevent recognition of DNA by IN in a fluorescence fluctuation assay, probably by interacting with the DNA binding domain of IN.en
dc.rightsrestrictedAccessen
dc.sourceJournal of Chemical Information and Modelingen
dc.titleNovel virtual screening protocol based on the combined use of molecular modeling and electron-ion interaction potential techniques to design HIV-1 integrase inhibitorsen
dc.typearticleen
dcterms.abstractВерцаммен, Јо; Хаyес, Сеан; Wитвроуw, Мyриам; Дебyсер, Зегер; Ботта, Мауризио; Тинтори, Цристина; Масса, Силвио; Манетти, Фабризио; Вељковић Невена В.; Перовић Владимир; Вељковић Вељко;
dc.citation.volume47
dc.citation.issue4
dc.citation.spage1536
dc.citation.epage1544
dc.identifier.wos000248192200025
dc.identifier.doi10.1021/ci700078n
dc.citation.rankM21a
dc.identifier.pmid17608406
dc.identifier.scopus2-s2.0-34547692844


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