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Type: Artigo de periódico
Title: Conformational Analysis And The Active Conformation Of N2-phenylguanine Derivatives
Author: Morgon N.H.
Takahata Y.
Gaudio A.C.
Abstract: A conformational analysis of four N2-phenyl-(substituted)-guanine (PHG) derivatives, which are herpes simplex virus thymidine kinase inhibitors (HSV TK), was performed mainly with the semiempirical AM1 method. Nonempirical (ab initio) HF and MP2 calculations were employed to refine some of the results obtained with the semiempirical method. The two dihedral angles that connect the phenyl and the guanine rings were varied for systematic conformational search. Four stable conformations were found: C1 (θ1 = 184°; θ2 = 58°); C2(θ1 = 174°: θ2 = 127°); C3(θ1 = 186°; θ2 = 233°) and C4(θ1 = 176°; θ2 = 303°), in which θ1 = N1-C2-N11 Cl', and θ2 = C2-N11-Cl'- C2'. The conformation C3 was found to be equivalent to the bioactive conformation proposed in a previous paper. (C) 2000 Elsevier Science B.V.
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(99)00215-8
Date Issue: 2000
Appears in Collections:Unicamp - Artigos e Outros Documentos

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