Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/80913
Type: Artigo de periódico
Title: Prediction of the binding mode of N-2-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase
Author: Gaudio, AC
Takahata, Y
Richards, WG
Abstract: The probable binding mode of the herpes simplex virus thymidine kinase (HSV1 TK) N-2-[substituted]-phenylguanine inhibitors is proposed. A computational experiment was designed to check some qualitative binding parameters and to calculate the interaction binding energies of alternative binding modes of N-2-phenylguanines, The known binding modes of the HSV1 TK natural substrate deoxythymidine and one of its competitive inhibitors ganciclovir were used as templates. Both the qualitative and quantitative parts of the computational experiment indicated that the N-2-phenylguanine derivatives bind to the HSV1 TK active site in the deoxythymidine-like binding mode. An experimental observation that N-2-phenylguanosine derivatives are not phosphorylated during the interaction with the HSV1 TK gives support to the proposed binding mode.
Subject: herpes simplex virus
phenylguanine binding mode
thymidine kinase
Country: Holanda
Editor: Kluwer Academic Publ
Rights: fechado
Identifier DOI: 10.1023/A:1007930523818
Date Issue: 1998
Appears in Collections:Unicamp - Artigos e Outros Documentos

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